(8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

C26H31ClO2 — CID 90935310

IUPAC(8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)C(=Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C26H31ClO2/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(27)7-4-16/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/t20?,21-,22-,23+,25+,26+/m1/s1
InChIKeyXNIHMWPAFYIFGK-WOKGOTFBSA-N
MW410.99 g/mol
LogP6.23
Rot. Bonds1

About (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 90935310) has the molecular formula C26H31ClO2 and a molecular weight of 410.99 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID90935310
Molecular FormulaC26H31ClO2
Molecular Weight410.99 g/mol
Exact Mass410.20
IUPAC Name(8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)C(=Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C26H31ClO2/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(27)7-4-16/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/t20?,21-,22-,23+,25+,26+/m1/s1
InChIKeyXNIHMWPAFYIFGK-WOKGOTFBSA-N
XLogP6.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-chlorophenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10813544
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10069113
(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10407320
(13E)-13-[(3-fluorophenyl)methylidene]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one
CID 12006039
(16E)-16-[(2-fluorophenyl)methylidene]-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 12006041
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-chlorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 164614054
(2E,8S,9R,10R,11R,13R,14S,17R)-2-[(4-chlorophenyl)methylidene]-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 168270500
(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-phenylprop-2-en-1-one
CID 56850294
(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 57345587
(E)-3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
CID 57401906
(E)-1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-phenylprop-2-en-1-one
CID 118712278
3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 4365340

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 90935310) is (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)C(=Cc3ccc(Cl)cc3)C[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XNIHMWPAFYIFGK-WOKGOTFBSA-N. The full InChI is InChI=1S/C26H31ClO2/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(27)7-4-16/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/t20?,21-,22-,23+,25+,26+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 410.99 g/mol, XLogP of 6.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90935310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).