3-[(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]oxolan-3-ol

C34H49F3O5S — CID 134451726

IUPAC3-[(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]oxolan-3-ol
SMILESC[C@H](C(CC1(O)CCOC1)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/C34H49F3O5S/c1-22(29(20-32(38)17-18-42-21-32)43(40,41)24-7-5-4-6-8-24)26-11-12-27-25-10-9-23-19-33(39,34(35,36)37)16-15-30(23,2)28(25)13-14-31(26,27)3/h4-8,22-23,25-29,38-39H,9-21H2,1-3H3/t22-,23-,25-,26+,27-,28-,29?,30-,31+,32?,33-/m0/s1
InChIKeyVVCHGXXBURBLMD-BCCHSCGKSA-N
MW626.82 g/mol
LogP6.96
Rot. Bonds6

About 3-[(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]oxolan-3-ol

3-[(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]oxolan-3-ol (PubChem CID 134451726) has the molecular formula C34H49F3O5S and a molecular weight of 626.82 g/mol. Its IUPAC name is 3-[(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]oxolan-3-ol.

Molecular Properties

Compound Name3-[(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]oxolan-3-ol
PubChem CID134451726
Molecular FormulaC34H49F3O5S
Molecular Weight626.82 g/mol
Exact Mass626.33
IUPAC Name3-[(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]oxolan-3-ol
SMILESC[C@H](C(CC1(O)CCOC1)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/C34H49F3O5S/c1-22(29(20-32(38)17-18-42-21-32)43(40,41)24-7-5-4-6-8-24)26-11-12-27-25-10-9-23-19-33(39,34(35,36)37)16-15-30(23,2)28(25)13-14-31(26,27)3/h4-8,22-23,25-29,38-39H,9-21H2,1-3H3/t22-,23-,25-,26+,27-,28-,29?,30-,31+,32?,33-/m0/s1
InChIKeyVVCHGXXBURBLMD-BCCHSCGKSA-N
XLogP6.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(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]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]oxolan-3-ol?
The IUPAC name of 3-[(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]oxolan-3-ol (CID 134451726) is 3-[(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]oxolan-3-ol.
What is the SMILES notation for 3-[(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]oxolan-3-ol?
The canonical SMILES for 3-[(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]oxolan-3-ol is C[C@H](C(CC1(O)CCOC1)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 3-[(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]oxolan-3-ol?
The InChIKey is VVCHGXXBURBLMD-BCCHSCGKSA-N. The full InChI is InChI=1S/C34H49F3O5S/c1-22(29(20-32(38)17-18-42-21-32)43(40,41)24-7-5-4-6-8-24)26-11-12-27-25-10-9-23-19-33(39,34(35,36)37)16-15-30(23,2)28(25)13-14-31(26,27)3/h4-8,22-23,25-29,38-39H,9-21H2,1-3H3/t22-,23-,25-,26+,27-,28-,29?,30-,31+,32?,33-/m0/s1.
What are the key properties of 3-[(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]oxolan-3-ol?
3-[(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]oxolan-3-ol has a molecular weight of 626.82 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]oxolan-3-ol is sourced from PubChem (CID 134451726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).