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

C35H51F3O5S — CID 134451643

IUPAC4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol
SMILESC[C@H](C(CC1(O)CCOCC1)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/C35H51F3O5S/c1-23(30(22-33(39)17-19-43-20-18-33)44(41,42)25-7-5-4-6-8-25)27-11-12-28-26-10-9-24-21-34(40,35(36,37)38)16-15-31(24,2)29(26)13-14-32(27,28)3/h4-8,23-24,26-30,39-40H,9-22H2,1-3H3/t23-,24-,26-,27+,28-,29-,30?,31-,32+,34-/m0/s1
InChIKeyAYVUPSGBIJAAAM-NWOMQMSXSA-N
MW640.85 g/mol
LogP7.35
Rot. Bonds6

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

4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol (PubChem CID 134451643) has the molecular formula C35H51F3O5S and a molecular weight of 640.85 g/mol. Its IUPAC name is 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol
PubChem CID134451643
Molecular FormulaC35H51F3O5S
Molecular Weight640.85 g/mol
Exact Mass640.34
IUPAC Name4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol
SMILESC[C@H](C(CC1(O)CCOCC1)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/C35H51F3O5S/c1-23(30(22-33(39)17-19-43-20-18-33)44(41,42)25-7-5-4-6-8-25)27-11-12-28-26-10-9-24-21-34(40,35(36,37)38)16-15-31(24,2)29(26)13-14-32(27,28)3/h4-8,23-24,26-30,39-40H,9-22H2,1-3H3/t23-,24-,26-,27+,28-,29-,30?,31-,32+,34-/m0/s1
InChIKeyAYVUPSGBIJAAAM-NWOMQMSXSA-N
XLogP7.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol?
The IUPAC name of 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol (CID 134451643) is 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol.
What is the SMILES notation for 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol?
The canonical SMILES for 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol is C[C@H](C(CC1(O)CCOCC1)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 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol?
The InChIKey is AYVUPSGBIJAAAM-NWOMQMSXSA-N. The full InChI is InChI=1S/C35H51F3O5S/c1-23(30(22-33(39)17-19-43-20-18-33)44(41,42)25-7-5-4-6-8-25)27-11-12-28-26-10-9-24-21-34(40,35(36,37)38)16-15-31(24,2)29(26)13-14-32(27,28)3/h4-8,23-24,26-30,39-40H,9-22H2,1-3H3/t23-,24-,26-,27+,28-,29-,30?,31-,32+,34-/m0/s1.
What are the key properties of 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol?
4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol has a molecular weight of 640.85 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol is sourced from PubChem (CID 134451643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).