(13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H36O3S — CID 11755256

About (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 11755256) has the molecular formula C31H36O3S and a molecular weight of 488.69 g/mol. Its IUPAC name is (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 11755256
• Molecular Formula: C31H36O3S
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.24
• IUPAC Name: (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@@]12CC(c3ccc(-c4ccsc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(O)CCCO
• InChI: InChI=1S/C31H36O3S/c1-30-18-27(21-5-3-20(4-6-21)23-12-16-35-19-23)29-25-10-8-24(33)17-22(25)7-9-26(29)28(30)11-14-31(30,34)13-2-15-32/h3-6,12,16-17,19,26-28,32,34H,2,7-11,13-15,18H2,1H3/t26?,27?,28?,30-,31-/m1/s1
• InChIKey: BMHPZRRBARQPLM-ZTDHBNPBSA-N
• XLogP: 6.82
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 11755256) is (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CC(c3ccc(-c4ccsc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(O)CCCO.

What is the InChIKey of (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is BMHPZRRBARQPLM-ZTDHBNPBSA-N. The full InChI is InChI=1S/C31H36O3S/c1-30-18-27(21-5-3-20(4-6-21)23-12-16-35-19-23)29-25-10-8-24(33)17-22(25)7-9-26(29)28(30)11-14-31(30,34)13-2-15-32/h3-6,12,16-17,19,26-28,32,34H,2,7-11,13-15,18H2,1H3/t26?,27?,28?,30-,31-/m1/s1.

What are the key properties of (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 488.69 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11755256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).