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

C26H36O2S — CID 67633198

IUPAC(8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCSc1ccc(OC2C[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2)cc1
InChIInChI=1S/C26H36O2S/c1-25-12-11-23-22(9-4-17-14-18(27)10-13-26(17,23)2)24(25)15-20(16-25)28-19-5-7-21(29-3)8-6-19/h5-8,17,20,22-24H,4,9-16H2,1-3H3/t17?,20?,22-,23-,24+,25-,26+/m1/s1
InChIKeyXMAGIASZBPWVJD-TZIUNPAMSA-N
MW412.64 g/mol
LogP6.77
Rot. Bonds3

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

(8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67633198) has the molecular formula C26H36O2S and a molecular weight of 412.64 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67633198
Molecular FormulaC26H36O2S
Molecular Weight412.64 g/mol
Exact Mass412.24
IUPAC Name(8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCSc1ccc(OC2C[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2)cc1
InChIInChI=1S/C26H36O2S/c1-25-12-11-23-22(9-4-17-14-18(27)10-13-26(17,23)2)24(25)15-20(16-25)28-19-5-7-21(29-3)8-6-19/h5-8,17,20,22-24H,4,9-16H2,1-3H3/t17?,20?,22-,23-,24+,25-,26+/m1/s1
InChIKeyXMAGIASZBPWVJD-TZIUNPAMSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 67633198) is (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CSc1ccc(OC2C[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2)cc1.
What is the InChIKey of (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XMAGIASZBPWVJD-TZIUNPAMSA-N. The full InChI is InChI=1S/C26H36O2S/c1-25-12-11-23-22(9-4-17-14-18(27)10-13-26(17,23)2)24(25)15-20(16-25)28-19-5-7-21(29-3)8-6-19/h5-8,17,20,22-24H,4,9-16H2,1-3H3/t17?,20?,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 412.64 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67633198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).