(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C21H28O4 — CID 154128871

IUPAC(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=CCO)C(O)C[C@@H]12
InChIInChI=1S/C21H28O4/c1-20-7-5-13(23)9-12(20)3-4-14-16-10-17(24)15(6-8-22)21(16,2)11-18(25)19(14)20/h6,9,14,16-17,19,22,24H,3-5,7-8,10-11H2,1-2H3/t14-,16-,17?,19+,20-,21+/m0/s1
InChIKeyAOFNFPDVLXFHFL-RYXDITFCSA-N
MW344.45 g/mol
LogP2.59
Rot. Bonds1

About (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 154128871) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID154128871
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=CCO)C(O)C[C@@H]12
InChIInChI=1S/C21H28O4/c1-20-7-5-13(23)9-12(20)3-4-14-16-10-17(24)15(6-8-22)21(16,2)11-18(25)19(14)20/h6,9,14,16-17,19,22,24H,3-5,7-8,10-11H2,1-2H3/t14-,16-,17?,19+,20-,21+/m0/s1
InChIKeyAOFNFPDVLXFHFL-RYXDITFCSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 154143087
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
(8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154237422
(8S,9S,10R,13S,14S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154126392
2-[(8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 154169214
[(2E)-2-[(8R,9R,10S,13R,14R)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
CID 125036267
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
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714
(8R,9R,10S,13S,14S)-16-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91341783

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 154128871) is (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=CCO)C(O)C[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is AOFNFPDVLXFHFL-RYXDITFCSA-N. The full InChI is InChI=1S/C21H28O4/c1-20-7-5-13(23)9-12(20)3-4-14-16-10-17(24)15(6-8-22)21(16,2)11-18(25)19(14)20/h6,9,14,16-17,19,22,24H,3-5,7-8,10-11H2,1-2H3/t14-,16-,17?,19+,20-,21+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 344.45 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 154128871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).