methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate

C21H28O5 — CID 11089697

IUPACmethyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)[C@]1(C)[C@H]3CC(=O)C[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H28O5/c1-19-8-7-14-20(2,15(19)10-13(22)11-19)17(24)9-12-5-4-6-16(23)21(12,14)18(25)26-3/h12,14-15H,4-11H2,1-3H3/t12-,14-,15-,19+,20-,21+/m0/s1
InChIKeyVJSRQYJZJTWDBS-VBOLQVBTSA-N
MW360.45 g/mol
LogP2.89
Rot. Bonds1

About methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate

methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate (PubChem CID 11089697) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
PubChem CID11089697
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)[C@]1(C)[C@H]3CC(=O)C[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H28O5/c1-19-8-7-14-20(2,15(19)10-13(22)11-19)17(24)9-12-5-4-6-16(23)21(12,14)18(25)26-3/h12,14-15H,4-11H2,1-3H3/t12-,14-,15-,19+,20-,21+/m0/s1
InChIKeyVJSRQYJZJTWDBS-VBOLQVBTSA-N
XLogP2.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dehydrocholic Acid
CID 6674
Dehydrocholate Sodium
CID 23675007
3,7-Dioxo-5beta-cholanoic acid
CID 94192
7b-Hydroxy-3-oxo-5b-cholanoic acid
CID 22833531
4-[(5S,10R,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 16758101
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 6602440
23(S)-Methyl-3,7-diketo-5beta-cholan-24-oic acid
CID 90283905
3,7,12-Trioxocholan-24-oic acid
CID 2975
7,12-Dioxo-5beta-cholan-24-oic Acid
CID 5283916
Dehydrocholate
CID 11869222
methyl 3-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-oxo-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]propanoate
CID 21634380
Methyl 3,6-dioxo-5alpha-cholan-24-oate
CID 14135842

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The IUPAC name of methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate (CID 11089697) is methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate.
What is the SMILES notation for methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The canonical SMILES for methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate is COC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)[C@]1(C)[C@H]3CC(=O)C[C@@]3(C)CC[C@@H]12.
What is the InChIKey of methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
The InChIKey is VJSRQYJZJTWDBS-VBOLQVBTSA-N. The full InChI is InChI=1S/C21H28O5/c1-19-8-7-14-20(2,15(19)10-13(22)11-19)17(24)9-12-5-4-6-16(23)21(12,14)18(25)26-3/h12,14-15H,4-11H2,1-3H3/t12-,14-,15-,19+,20-,21+/m0/s1.
What are the key properties of methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate?
methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate is sourced from PubChem (CID 11089697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).