(8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C27H45FO2 — CID 54478239

IUPAC(8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45FO2/c1-17(2)6-11-24(29)18(3)21-9-10-22-20-8-7-19-16-27(28,30)15-14-25(19,4)23(20)12-13-26(21,22)5/h7,17-18,20-24,29-30H,6,8-16H2,1-5H3/t18-,20-,21+,22-,23-,24?,25-,26+,27?/m0/s1
InChIKeyXNCSTUVQPZAGJF-LZCQQLPWSA-N
MW420.65 g/mol
LogP6.66
Rot. Bonds5

About (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 54478239) has the molecular formula C27H45FO2 and a molecular weight of 420.65 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID54478239
Molecular FormulaC27H45FO2
Molecular Weight420.65 g/mol
Exact Mass420.34
IUPAC Name(8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45FO2/c1-17(2)6-11-24(29)18(3)21-9-10-22-20-8-7-19-16-27(28,30)15-14-25(19,4)23(20)12-13-26(21,22)5/h7,17-18,20-24,29-30H,6,8-16H2,1-5H3/t18-,20-,21+,22-,23-,24?,25-,26+,27?/m0/s1
InChIKeyXNCSTUVQPZAGJF-LZCQQLPWSA-N
XLogP6.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.65
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 142332400
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288776
(3S,10R,13S)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91885968
(8S,9S,10R,13S,14S,17R)-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139034664
[(3R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600673
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate
CID 140551531
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455095
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 153484245
(3S,8S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 170097791
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
(5R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol
CID 122706556
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455004

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 54478239) is (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)(F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is XNCSTUVQPZAGJF-LZCQQLPWSA-N. The full InChI is InChI=1S/C27H45FO2/c1-17(2)6-11-24(29)18(3)21-9-10-22-20-8-7-19-16-27(28,30)15-14-25(19,4)23(20)12-13-26(21,22)5/h7,17-18,20-24,29-30H,6,8-16H2,1-5H3/t18-,20-,21+,22-,23-,24?,25-,26+,27?/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 420.65 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54478239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).