(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C32H44F6O4S — CID 134451666

IUPAC(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](C(CC(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44F6O4S/c1-19(26(17-27(39)31(33,34)35)43(41,42)21-7-5-4-6-8-21)23-11-12-24-22-10-9-20-18-30(40,32(36,37)38)16-15-28(20,2)25(22)13-14-29(23,24)3/h4-8,19-20,22-27,39-40H,9-18H2,1-3H3/t19-,20-,22-,23+,24-,25-,26?,27?,28-,29+,30-/m0/s1
InChIKeyLPOXLZPANIQQQI-JVRKIIQLSA-N
MW638.76 g/mol
LogP7.73
Rot. Bonds6

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451666) has the molecular formula C32H44F6O4S and a molecular weight of 638.76 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134451666
Molecular FormulaC32H44F6O4S
Molecular Weight638.76 g/mol
Exact Mass638.29
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](C(CC(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44F6O4S/c1-19(26(17-27(39)31(33,34)35)43(41,42)21-7-5-4-6-8-21)23-11-12-24-22-10-9-20-18-30(40,32(36,37)38)16-15-28(20,2)25(22)13-14-29(23,24)3/h4-8,19-20,22-27,39-40H,9-18H2,1-3H3/t19-,20-,22-,23+,24-,25-,26?,27?,28-,29+,30-/m0/s1
InChIKeyLPOXLZPANIQQQI-JVRKIIQLSA-N
XLogP7.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 134451666) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](C(CC(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is LPOXLZPANIQQQI-JVRKIIQLSA-N. The full InChI is InChI=1S/C32H44F6O4S/c1-19(26(17-27(39)31(33,34)35)43(41,42)21-7-5-4-6-8-21)23-11-12-24-22-10-9-20-18-30(40,32(36,37)38)16-15-28(20,2)25(22)13-14-29(23,24)3/h4-8,19-20,22-27,39-40H,9-18H2,1-3H3/t19-,20-,22-,23+,24-,25-,26?,27?,28-,29+,30-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 638.76 g/mol, XLogP of 7.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).