2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C29H41FO5S — CID 21310315

IUPAC2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CS(=O)(=O)c4ccc(F)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H41FO5S/c1-27-14-15-29(32,18-35-3)16-19(27)4-9-22-23-10-11-25(28(23,2)13-12-24(22)27)26(31)17-36(33,34)21-7-5-20(30)6-8-21/h5-8,19,22-25,32H,4,9-18H2,1-3H3/t19-,22-,23-,24-,25+,27-,28-,29+/m0/s1
InChIKeyYNVFBYSIILJADU-OSKXHVLISA-N
MW520.71 g/mol
LogP5.20
Rot. Bonds6

About 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 21310315) has the molecular formula C29H41FO5S and a molecular weight of 520.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID21310315
Molecular FormulaC29H41FO5S
Molecular Weight520.71 g/mol
Exact Mass520.27
IUPAC Name2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CS(=O)(=O)c4ccc(F)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H41FO5S/c1-27-14-15-29(32,18-35-3)16-19(27)4-9-22-23-10-11-25(28(23,2)13-12-24(22)27)26(31)17-36(33,34)21-7-5-20(30)6-8-21/h5-8,19,22-25,32H,4,9-18H2,1-3H3/t19-,22-,23-,24-,25+,27-,28-,29+/m0/s1
InChIKeyYNVFBYSIILJADU-OSKXHVLISA-N
XLogP5.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 21310315) is 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CS(=O)(=O)c4ccc(F)cc4)CC[C@@H]32)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is YNVFBYSIILJADU-OSKXHVLISA-N. The full InChI is InChI=1S/C29H41FO5S/c1-27-14-15-29(32,18-35-3)16-19(27)4-9-22-23-10-11-25(28(23,2)13-12-24(22)27)26(31)17-36(33,34)21-7-5-20(30)6-8-21/h5-8,19,22-25,32H,4,9-18H2,1-3H3/t19-,22-,23-,24-,25+,27-,28-,29+/m0/s1.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 520.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 21310315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).