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

C23H34N2OS — CID 99598606

IUPAC(5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCn1ccnc1S[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H34N2OS/c1-22-10-5-4-6-15(22)7-8-16-17(22)9-11-23(2)18(16)14-19(20(23)26)27-21-24-12-13-25(21)3/h12-13,15-19H,4-11,14H2,1-3H3/t15-,16+,17-,18-,19+,22-,23-/m0/s1
InChIKeyPHRHHWODCHHSQV-BDDZGLPXSA-N
MW386.61 g/mol
LogP5.49
Rot. Bonds2

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

(5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 99598606) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID99598606
Molecular FormulaC23H34N2OS
Molecular Weight386.61 g/mol
Exact Mass386.24
IUPAC Name(5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCn1ccnc1S[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H34N2OS/c1-22-10-5-4-6-15(22)7-8-16-17(22)9-11-23(2)18(16)14-19(20(23)26)27-21-24-12-13-25(21)3/h12-13,15-19H,4-11,14H2,1-3H3/t15-,16+,17-,18-,19+,22-,23-/m0/s1
InChIKeyPHRHHWODCHHSQV-BDDZGLPXSA-N
XLogP5.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 99598606) is (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is Cn1ccnc1S[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is PHRHHWODCHHSQV-BDDZGLPXSA-N. The full InChI is InChI=1S/C23H34N2OS/c1-22-10-5-4-6-15(22)7-8-16-17(22)9-11-23(2)18(16)14-19(20(23)26)27-21-24-12-13-25(21)3/h12-13,15-19H,4-11,14H2,1-3H3/t15-,16+,17-,18-,19+,22-,23-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 386.61 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 99598606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).