2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid

C21H30O4 — CID 125036533

IUPAC2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2C(=O)C[C@]2(C)C(CC(=O)O)=CC[C@H]12
InChIInChI=1S/C21H30O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h4,12,14-16,19,22H,3,5-11H2,1-2H3,(H,24,25)/t12-,14+,15+,16+,19-,20-,21+/m0/s1
InChIKeyWXRCQADVBJRAON-AWNCOGSJSA-N
MW346.47 g/mol
LogP3.58
Rot. Bonds2

About 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid

2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 125036533) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID125036533
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2C(=O)C[C@]2(C)C(CC(=O)O)=CC[C@H]12
InChIInChI=1S/C21H30O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h4,12,14-16,19,22H,3,5-11H2,1-2H3,(H,24,25)/t12-,14+,15+,16+,19-,20-,21+/m0/s1
InChIKeyWXRCQADVBJRAON-AWNCOGSJSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

(3R,5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 91746460
(3R,5R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 6432686
(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 59006266
(2S,4aR,4bS,6aR,8R,10aS,10bS,12aR)-2,8-dihydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,12-tetradecahydrochrysene-1,11-dione
CID 93233001
2-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 91746648
2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 6713773
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931
(3R,5R,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 22294396
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99571848
(3R,5R,8S,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035982

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid (CID 125036533) is 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2C(=O)C[C@]2(C)C(CC(=O)O)=CC[C@H]12.
What is the InChIKey of 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is WXRCQADVBJRAON-AWNCOGSJSA-N. The full InChI is InChI=1S/C21H30O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h4,12,14-16,19,22H,3,5-11H2,1-2H3,(H,24,25)/t12-,14+,15+,16+,19-,20-,21+/m0/s1.
What are the key properties of 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 346.47 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 125036533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).