(3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol

C28H39F3O4S — CID 134451822

IUPAC(3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCC12CC(O)C3[C@@H](CCC4C[C@](O)(C(F)(F)F)CCC43C)C1CCC2CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39F3O4S/c1-25-13-14-27(33,28(29,30)31)16-19(25)8-10-21-22-11-9-18(26(22,2)17-23(32)24(21)25)12-15-36(34,35)20-6-4-3-5-7-20/h3-7,18-19,21-24,32-33H,8-17H2,1-2H3/t18?,19?,21-,22?,23?,24?,25?,26?,27-/m0/s1
InChIKeyVSZDUNLOSXPQKW-WTSBYOOPSA-N
MW528.68 g/mol
LogP5.77
Rot. Bonds4

About (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol

(3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol (PubChem CID 134451822) has the molecular formula C28H39F3O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
PubChem CID134451822
Molecular FormulaC28H39F3O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name(3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCC12CC(O)C3[C@@H](CCC4C[C@](O)(C(F)(F)F)CCC43C)C1CCC2CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39F3O4S/c1-25-13-14-27(33,28(29,30)31)16-19(25)8-10-21-22-11-9-18(26(22,2)17-23(32)24(21)25)12-15-36(34,35)20-6-4-3-5-7-20/h3-7,18-19,21-24,32-33H,8-17H2,1-2H3/t18?,19?,21-,22?,23?,24?,25?,26?,27-/m0/s1
InChIKeyVSZDUNLOSXPQKW-WTSBYOOPSA-N
XLogP5.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol (CID 134451822) is (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol is CC12CC(O)C3[C@@H](CCC4C[C@](O)(C(F)(F)F)CCC43C)C1CCC2CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is VSZDUNLOSXPQKW-WTSBYOOPSA-N. The full InChI is InChI=1S/C28H39F3O4S/c1-25-13-14-27(33,28(29,30)31)16-19(25)8-10-21-22-11-9-18(26(22,2)17-23(32)24(21)25)12-15-36(34,35)20-6-4-3-5-7-20/h3-7,18-19,21-24,32-33H,8-17H2,1-2H3/t18?,19?,21-,22?,23?,24?,25?,26?,27-/m0/s1.
What are the key properties of (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
(3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 528.68 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 134451822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).