ChemFOnt: Showing chemical card for 2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid (CFc000162302)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:52:15 UTC

Chemfont ID

CFc000162302

Molecule Identification

Common Name

2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

Definition

2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic 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 2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}heptanoate	Generator
2-Methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate	Generator

Chemical Formula

C₃₀H₄₄O₈

Average Molecular Weight

532.674

Monoisotopic Molecular Weight

532.303618377

IUPAC Name

2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}heptanoic acid

Traditional Name

2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(O)(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C30H44O8/c1-15(10-17(31)11-16(2)25(35)36)18-13-30(37,38)29(7)24-19(32)12-21-26(3,4)22(34)8-9-27(21,5)23(24)20(33)14-28(18,29)6/h15-16,18-19,21,32,37-38H,8-14H2,1-7H3,(H,35,36)

InChI Key

DIABEACPYBUQEY-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
Dihydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
7-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
15-hydroxysteroid
3-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Keto acid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl hydrate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.043 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.88	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.51 m³·mol⁻¹	ChemAxon
Polarizability	57.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0181894

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 2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid (CFc000162302)

MOL for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

3D MOL for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

3D SDF for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

3D-SDF for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

PDB for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

3D PDB for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

SMILES for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

INCHI for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

Structure for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)

3D Structure for CFc000162302 (2-methyl-4-oxo-6-{9,12,12-trihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid)