(3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C29H42OS — CID 145230631

About (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 145230631) has the molecular formula C29H42OS and a molecular weight of 438.72 g/mol. Its IUPAC name is (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 145230631
• Molecular Formula: C29H42OS
• Molecular Weight: 438.72 g/mol
• Exact Mass: 438.30
• IUPAC Name: (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CSc1ccccc1)C1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C29H42OS/c1-20(19-31-22-8-6-5-7-9-22)24-12-13-25-23-11-10-21-18-27(2,30)16-17-28(21,3)26(23)14-15-29(24,25)4/h5-10,20,23-26,30H,11-19H2,1-4H3/t20-,23?,24?,25?,26?,27+,28?,29?/m1/s1
• InChIKey: GNWKWVDRJUMCTH-KLRGDKEOSA-N
• XLogP: 7.74
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.72
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 145230631) is (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CSc1ccccc1)C1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC21C.

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

The InChIKey is GNWKWVDRJUMCTH-KLRGDKEOSA-N. The full InChI is InChI=1S/C29H42OS/c1-20(19-31-22-8-6-5-7-9-22)24-12-13-25-23-11-10-21-18-27(2,30)16-17-28(21,3)26(23)14-15-29(24,25)4/h5-10,20,23-26,30H,11-19H2,1-4H3/t20-,23?,24?,25?,26?,27+,28?,29?/m1/s1.

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

(3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 438.72 g/mol, XLogP of 7.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).