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

C29H43FO2S — CID 23519598

IUPAC(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCSc4ccc(F)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H43FO2S/c1-27-14-12-26-24(10-4-21-18-29(31,19-32-3)16-15-28(21,26)2)25(27)11-5-20(27)13-17-33-23-8-6-22(30)7-9-23/h6-9,20-21,24-26,31H,4-5,10-19H2,1-3H3/t20-,21+,24+,25+,26+,27-,28+,29-/m1/s1
InChIKeySZDAAWUQIFSHSP-OJSZVHDYSA-N
MW474.73 g/mol
LogP7.34
Rot. Bonds6

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

(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 23519598) has the molecular formula C29H43FO2S and a molecular weight of 474.73 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID23519598
Molecular FormulaC29H43FO2S
Molecular Weight474.73 g/mol
Exact Mass474.30
IUPAC Name(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCSc4ccc(F)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H43FO2S/c1-27-14-12-26-24(10-4-21-18-29(31,19-32-3)16-15-28(21,26)2)25(27)11-5-20(27)13-17-33-23-8-6-22(30)7-9-23/h6-9,20-21,24-26,31H,4-5,10-19H2,1-3H3/t20-,21+,24+,25+,26+,27-,28+,29-/m1/s1
InChIKeySZDAAWUQIFSHSP-OJSZVHDYSA-N
XLogP7.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-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 (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 23519598) is (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-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 (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCSc4ccc(F)cc4)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is SZDAAWUQIFSHSP-OJSZVHDYSA-N. The full InChI is InChI=1S/C29H43FO2S/c1-27-14-12-26-24(10-4-21-18-29(31,19-32-3)16-15-28(21,26)2)25(27)11-5-20(27)13-17-33-23-8-6-22(30)7-9-23/h6-9,20-21,24-26,31H,4-5,10-19H2,1-3H3/t20-,21+,24+,25+,26+,27-,28+,29-/m1/s1.
What are the key properties of (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 474.73 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 23519598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).