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

C34H51FO3S — CID 70626954

IUPAC(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2CC(O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)(C)F)[C@@]5(C)CC[C@@H]4[C@]32C)cc1
InChIInChI=1S/C34H51FO3S/c1-22-9-12-26(13-10-22)39(37,38)31-21-25(36)20-24-11-14-27-29-16-15-28(23(2)8-7-18-32(3,4)35)33(29,5)19-17-30(27)34(24,31)6/h9-13,23,25,27-31,36H,7-8,14-21H2,1-6H3/t23-,25?,27+,28-,29+,30+,31+,33-,34+/m1/s1
InChIKeyZVVBIVVCZWAWEB-ZFDFRJGESA-N
MW558.84 g/mol
LogP8.24
Rot. Bonds7

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

(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70626954) has the molecular formula C34H51FO3S and a molecular weight of 558.84 g/mol. Its IUPAC name is (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70626954
Molecular FormulaC34H51FO3S
Molecular Weight558.84 g/mol
Exact Mass558.35
IUPAC Name(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2CC(O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)(C)F)[C@@]5(C)CC[C@@H]4[C@]32C)cc1
InChIInChI=1S/C34H51FO3S/c1-22-9-12-26(13-10-22)39(37,38)31-21-25(36)20-24-11-14-27-29-16-15-28(23(2)8-7-18-32(3,4)35)33(29,5)19-17-30(27)34(24,31)6/h9-13,23,25,27-31,36H,7-8,14-21H2,1-6H3/t23-,25?,27+,28-,29+,30+,31+,33-,34+/m1/s1
InChIKeyZVVBIVVCZWAWEB-ZFDFRJGESA-N
XLogP8.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70626954) is (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(S(=O)(=O)[C@H]2CC(O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)(C)F)[C@@]5(C)CC[C@@H]4[C@]32C)cc1.
What is the InChIKey of (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ZVVBIVVCZWAWEB-ZFDFRJGESA-N. The full InChI is InChI=1S/C34H51FO3S/c1-22-9-12-26(13-10-22)39(37,38)31-21-25(36)20-24-11-14-27-29-16-15-28(23(2)8-7-18-32(3,4)35)33(29,5)19-17-30(27)34(24,31)6/h9-13,23,25,27-31,36H,7-8,14-21H2,1-6H3/t23-,25?,27+,28-,29+,30+,31+,33-,34+/m1/s1.
What are the key properties of (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 558.84 g/mol, XLogP of 8.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70626954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).