ChemFOnt: Showing chemical card for 3-keto Fusidic acid (CFc000041175)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:03 UTC

Chemfont ID

CFc000041175

Molecule Identification

Common Name

3-keto Fusidic acid

Definition

654

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Keto fusidate	Generator

Chemical Formula

C₃₁H₄₆O₇

Average Molecular Weight

530.6927

Monoisotopic Molecular Weight

530.324353826

IUPAC Name

2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methyl-3-oxohept-5-enoic acid

Traditional Name

2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methyl-3-oxohept-5-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(\C(O)=O)C(=O)CC=C(C)C

InChI Identifier

InChI=1S/C31H46O7/c1-16(2)8-9-22(34)26(28(36)37)25-20-14-23(35)27-29(5)12-11-21(33)17(3)19(29)10-13-30(27,6)31(20,7)15-24(25)38-18(4)32/h8,17,19-21,23-24,27,33,35H,9-15H2,1-7H3,(H,36,37)/b26-25-/t17-,19-,20-,21+,23+,24-,27-,29-,30-,31-/m0/s1

InChI Key

LOVQKVDREFGPKC-COCAZOITSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

22-oxosteroid
21-oxosteroid
Steroid ester
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
Medium-chain keto acid
Hydroxy fatty acid
Beta-keto acid
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Keto acid
Beta-hydroxy ketone
Unsaturated fatty acid
Cyclic alcohol
Enone
Acryloyl-group
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060745)

Organ

Kidney (HMDB: HMDB0060745)
Liver (HMDB: HMDB0060745)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060745)

Cellular substructure

Cytoplasm (HMDB: HMDB0060745)
Membrane (HMDB: HMDB0060745)

Source

Endogenous

Endogenous (HMDB: HMDB0060745)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	3.99	ALOGPS
logP	3.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.82 m³·mol⁻¹	ChemAxon
Polarizability	59.27 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

HMDB0060745

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

131769939

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-keto Fusidic acid (CFc000041175)

MOL for CFc000041175 (3-keto Fusidic acid)

3D MOL for CFc000041175 (3-keto Fusidic acid)

3D SDF for CFc000041175 (3-keto Fusidic acid)

3D-SDF for CFc000041175 (3-keto Fusidic acid)

PDB for CFc000041175 (3-keto Fusidic acid)

3D PDB for CFc000041175 (3-keto Fusidic acid)

SMILES for CFc000041175 (3-keto Fusidic acid)

INCHI for CFc000041175 (3-keto Fusidic acid)

Structure for CFc000041175 (3-keto Fusidic acid)

3D Structure for CFc000041175 (3-keto Fusidic acid)