(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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

C37H53F5O5S — CID 134451747

IUPAC(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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(CC1(O)CCC(OC(F)F)CC1)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/C37H53F5O5S/c1-23(31(48(45,46)26-7-5-4-6-8-26)22-35(43)17-13-25(14-18-35)47-32(38)39)28-11-12-29-27-10-9-24-21-36(44,37(40,41)42)20-19-33(24,2)30(27)15-16-34(28,29)3/h4-8,23-25,27-32,43-44H,9-22H2,1-3H3/t23-,24-,25?,27-,28+,29-,30-,31?,33-,34+,35?,36-/m0/s1
InChIKeyRQMGXNZZVHTZDP-GVQBNIFHSA-N
MW704.88 g/mol
LogP8.72
Rot. Bonds8

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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 134451747) has the molecular formula C37H53F5O5S and a molecular weight of 704.88 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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 CID134451747
Molecular FormulaC37H53F5O5S
Molecular Weight704.88 g/mol
Exact Mass704.35
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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(CC1(O)CCC(OC(F)F)CC1)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/C37H53F5O5S/c1-23(31(48(45,46)26-7-5-4-6-8-26)22-35(43)17-13-25(14-18-35)47-32(38)39)28-11-12-29-27-10-9-24-21-36(44,37(40,41)42)20-19-33(24,2)30(27)15-16-34(28,29)3/h4-8,23-25,27-32,43-44H,9-22H2,1-3H3/t23-,24-,25?,27-,28+,29-,30-,31?,33-,34+,35?,36-/m0/s1
InChIKeyRQMGXNZZVHTZDP-GVQBNIFHSA-N
XLogP8.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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 134451747) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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(CC1(O)CCC(OC(F)F)CC1)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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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 RQMGXNZZVHTZDP-GVQBNIFHSA-N. The full InChI is InChI=1S/C37H53F5O5S/c1-23(31(48(45,46)26-7-5-4-6-8-26)22-35(43)17-13-25(14-18-35)47-32(38)39)28-11-12-29-27-10-9-24-21-36(44,37(40,41)42)20-19-33(24,2)30(27)15-16-34(28,29)3/h4-8,23-25,27-32,43-44H,9-22H2,1-3H3/t23-,24-,25?,27-,28+,29-,30-,31?,33-,34+,35?,36-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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 704.88 g/mol, XLogP of 8.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-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 134451747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).