ChemFOnt: Showing chemical card for 6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid (CFc000162882)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:53:19 UTC

Chemfont ID

CFc000162882

Molecule Identification

Common Name

6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid

Definition

6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-5-enoate	Generator
6-Methyl-2-[2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-5-enoate	Generator
6-Methyl-2-[2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-5-enoic acid	Generator
6-Methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoate	Generator
6-Methyl-2-[2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoate	Generator
6-Methyl-2-[2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid	Generator

Chemical Formula

C₃₀H₄₈O₆S

Average Molecular Weight

536.77

Monoisotopic Molecular Weight

536.31716044

IUPAC Name

6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-5-enoic acid

Traditional Name

6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OS(O)(=O)=O)C(C)(C)C1CC3)C(O)=O

InChI Identifier

InChI=1S/C30H48O6S/c1-19(2)9-8-10-20(26(31)32)21-13-17-30(7)23-11-12-24-27(3,4)25(36-37(33,34)35)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25H,8,10-18H2,1-7H3,(H,31,32)(H,33,34,35)

InChI Key

HMMJGZXQCHRERR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Steroid acid
Steroid
Medium-chain fatty acid
Sulfuric acid monoester
Sulfate-ester
Fatty acyl
Unsaturated fatty acid
Fatty acid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00052 g/L	ALOGPS
logP	2.81	ALOGPS
logP	6.7	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.23 m³·mol⁻¹	ChemAxon
Polarizability	61.63 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

HMDB0182474

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-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid (CFc000162882)

MOL for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

3D MOL for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

3D SDF for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

3D-SDF for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

PDB for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

3D PDB for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

SMILES for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

INCHI for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

Structure for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)

3D Structure for CFc000162882 (6-methyl-2-[2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]hept-5-enoic acid)