(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

C27H43NO3S — CID 10623901

IUPAC(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCSC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C27H43NO3S/c1-16(29)19-8-9-20-18-7-6-17-12-22(30)21(28-10-11-32-25(2,3)15-28)13-26(17,4)24(18)23(31)14-27(19,20)5/h17-22,24,30H,6-15H2,1-5H3/t17-,18-,19+,20-,21-,22-,24+,26-,27+/m0/s1
InChIKeyYCUIIUHJFRTCKU-JJLPOIBOSA-N
MW461.71 g/mol
LogP4.58
Rot. Bonds2

About (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 10623901) has the molecular formula C27H43NO3S and a molecular weight of 461.71 g/mol. Its IUPAC name is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID10623901
Molecular FormulaC27H43NO3S
Molecular Weight461.71 g/mol
Exact Mass461.30
IUPAC Name(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCSC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C27H43NO3S/c1-16(29)19-8-9-20-18-7-6-17-12-22(30)21(28-10-11-32-25(2,3)15-28)13-26(17,4)24(18)23(31)14-27(19,20)5/h17-22,24,30H,6-15H2,1-5H3/t17-,18-,19+,20-,21-,22-,24+,26-,27+/m0/s1
InChIKeyYCUIIUHJFRTCKU-JJLPOIBOSA-N
XLogP4.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.71
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 10623901) is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCSC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is YCUIIUHJFRTCKU-JJLPOIBOSA-N. The full InChI is InChI=1S/C27H43NO3S/c1-16(29)19-8-9-20-18-7-6-17-12-22(30)21(28-10-11-32-25(2,3)15-28)13-26(17,4)24(18)23(31)14-27(19,20)5/h17-22,24,30H,6-15H2,1-5H3/t17-,18-,19+,20-,21-,22-,24+,26-,27+/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 461.71 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 10623901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).