ChemFOnt: Showing chemical card for 11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid (CFc000163222)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:53:54 UTC

Chemfont ID

CFc000163222

Molecule Identification

Common Name

11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Definition

11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Based on a literature review a significant number of articles have been published on 11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-Methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadecane-9-carboxylate	Generator
11-Methyl-6-methylidene-16-oxo-14-(sulphooxy)-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadecane-9-carboxylate	Generator
11-Methyl-6-methylidene-16-oxo-14-(sulphooxy)-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadecane-9-carboxylic acid	Generator
11-Methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate	Generator
11-Methyl-6-methylidene-16-oxo-14-(sulphooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate	Generator
11-Methyl-6-methylidene-16-oxo-14-(sulphooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid	Generator

Chemical Formula

C₁₉H₂₄O₈S

Average Molecular Weight

412.45

Monoisotopic Molecular Weight

412.119188907

IUPAC Name

11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

Traditional Name

11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC(OS(O)(=O)=O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

InChI Identifier

InChI=1S/C19H24O8S/c1-9-7-18-8-10(9)3-4-11(18)19-12(27-28(23,24)25)5-6-17(2,16(22)26-19)14(19)13(18)15(20)21/h10-14H,1,3-8H2,2H3,(H,20,21)(H,23,24,25)

InChI Key

MMRSXMVLUMGSCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Caprolactone
Oxepane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Organic sulfuric acid or derivatives
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.47 g/L	ALOGPS
logP	0.13	ALOGPS
logP	1.77	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.92 m³·mol⁻¹	ChemAxon
Polarizability	40.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0182814

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 11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid (CFc000163222)

MOL for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D MOL for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D SDF for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D-SDF for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

PDB for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D PDB for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

SMILES for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

INCHI for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

Structure for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)

3D Structure for CFc000163222 (11-methyl-6-methylidene-16-oxo-14-(sulfooxy)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid)