[(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate

C29H40O3S — CID 169132875

About [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate

[(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate (PubChem CID 169132875) has the molecular formula C29H40O3S and a molecular weight of 468.70 g/mol. Its IUPAC name is [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate.

Molecular Properties

• Compound Name: [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate
• PubChem CID: 169132875
• Molecular Formula: C29H40O3S
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.27
• IUPAC Name: [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate
• SMILES: Cc1ccc(S(=O)OC[C@@H](C)C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC32C)cc1
• InChI: InChI=1S/C29H40O3S/c1-19-5-8-23(9-6-19)33(31)32-18-20(2)25-11-12-26-24-10-7-21-17-22(30)13-15-28(21,3)27(24)14-16-29(25,26)4/h5-6,8-9,17,20,24-27H,7,10-16,18H2,1-4H3/t20-,24?,25?,26?,27?,28?,29?,33?/m1/s1
• InChIKey: PYGLRZPGHNWZBH-WVQXDOQQSA-N
• XLogP: 6.82
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate?

The IUPAC name of [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate (CID 169132875) is [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate.

What is the SMILES notation for [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate?

The canonical SMILES for [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)OC[C@@H](C)C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC32C)cc1.

What is the InChIKey of [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate?

The InChIKey is PYGLRZPGHNWZBH-WVQXDOQQSA-N. The full InChI is InChI=1S/C29H40O3S/c1-19-5-8-23(9-6-19)33(31)32-18-20(2)25-11-12-26-24-10-7-21-17-22(30)13-15-28(21,3)27(24)14-16-29(25,26)4/h5-6,8-9,17,20,24-27H,7,10-16,18H2,1-4H3/t20-,24?,25?,26?,27?,28?,29?,33?/m1/s1.

What are the key properties of [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate?

[(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate has a molecular weight of 468.70 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)propyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 169132875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).