ChemFOnt: Showing chemical card for 6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000139322)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:54 UTC

Chemfont ID

CFc000139322

Molecule Identification

Common Name

6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({6-[(3as,4E,7ar)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₃H₅₂O₉

Average Molecular Weight

592.77

Monoisotopic Molecular Weight

592.361133254

IUPAC Name

6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CCC2([H])C([H])(C)CCC([H])(O)C(C)(C)OC1([H])OC([H])(C(O)=O)C([H])(O)C([H])(O)C1([H])O)=C1/CC([H])(O)CCC1=C

InChI Identifier

InChI=1S/C33H52O9/c1-18-8-12-22(34)17-21(18)11-10-20-7-6-16-33(5)23(13-14-24(20)33)19(2)9-15-25(35)32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40/h10-11,19,22-29,31,34-38H,1,6-9,12-17H2,2-5H3,(H,39,40)/b20-10+,21-11-/t19?,22?,23?,24-,25?,26?,27?,28?,29?,31?,33+/m0/s1

InChI Key

DDEMSXKABNRNPX-KOVBFOGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Monosaccharide
Pyran
Oxane
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.62	ALOGPS
logP	3.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.7 m³·mol⁻¹	ChemAxon
Polarizability	67.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0158914

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000139322)

MOL for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000139322 (6-({6-[(3aS,4E,7aR)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-3-hydroxy-2-methylheptan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)