3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid

C21H30O5 — CID 54215935

IUPAC3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(O)CC(=O)O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30O5/c1-20-8-7-16-14(15(20)4-5-17(20)23)3-2-12-10-13(22)6-9-21(12,16)18(24)11-19(25)26/h10,14-18,23-24H,2-9,11H2,1H3,(H,25,26)/t14-,15-,16-,17-,18?,20-,21+/m0/s1
InChIKeyPZEFRAGIDIWIRC-QNWNLQKSSA-N
MW362.47 g/mol
LogP2.69
Rot. Bonds3

About 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid

3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid (PubChem CID 54215935) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid
PubChem CID54215935
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(O)CC(=O)O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30O5/c1-20-8-7-16-14(15(20)4-5-17(20)23)3-2-12-10-13(22)6-9-21(12,16)18(24)11-19(25)26/h10,14-18,23-24H,2-9,11H2,1H3,(H,25,26)/t14-,15-,16-,17-,18?,20-,21+/m0/s1
InChIKeyPZEFRAGIDIWIRC-QNWNLQKSSA-N
XLogP2.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 131853862
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158859521
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
2-[[(8R,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methoxy]acetic acid
CID 21125036
17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbonyl fluoride
CID 5035987

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid (CID 54215935) is 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(O)CC(=O)O)[C@@H]1CC[C@@H]2O.
What is the InChIKey of 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid?
The InChIKey is PZEFRAGIDIWIRC-QNWNLQKSSA-N. The full InChI is InChI=1S/C21H30O5/c1-20-8-7-16-14(15(20)4-5-17(20)23)3-2-12-10-13(22)6-9-21(12,16)18(24)11-19(25)26/h10,14-18,23-24H,2-9,11H2,1H3,(H,25,26)/t14-,15-,16-,17-,18?,20-,21+/m0/s1.
What are the key properties of 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid?
3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid is sourced from PubChem (CID 54215935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).