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

C28H39NO3S — CID 86734299

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

(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 86734299) has the molecular formula C28H39NO3S and a molecular weight of 469.69 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
• PubChem CID: 86734299
• Molecular Formula: C28H39NO3S
• Molecular Weight: 469.69 g/mol
• Exact Mass: 469.27
• IUPAC Name: (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
• SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CCSCc4cccnc4)[C@@]3(C)CC(=O)[C@@H]12
• InChI: InChI=1S/C28H39NO3S/c1-27-11-9-20(30)14-19(27)5-6-21-22-7-8-23(28(22,2)15-25(32)26(21)27)24(31)10-13-33-17-18-4-3-12-29-16-18/h3-4,12,16,19-23,26,30H,5-11,13-15,17H2,1-2H3/t19-,20+,21-,22-,23+,26+,27-,28-/m0/s1
• InChIKey: PXMYOUHSWPVAOG-ZKEKCBBCSA-N
• XLogP: 5.47
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?

The IUPAC name of (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 86734299) is (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?

The canonical SMILES for (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CCSCc4cccnc4)[C@@]3(C)CC(=O)[C@@H]12.

What is the InChIKey of (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?

The InChIKey is PXMYOUHSWPVAOG-ZKEKCBBCSA-N. The full InChI is InChI=1S/C28H39NO3S/c1-27-11-9-20(30)14-19(27)5-6-21-22-7-8-23(28(22,2)15-25(32)26(21)27)24(31)10-13-33-17-18-4-3-12-29-16-18/h3-4,12,16,19-23,26,30H,5-11,13-15,17H2,1-2H3/t19-,20+,21-,22-,23+,26+,27-,28-/m0/s1.

What are the key properties of (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?

(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 469.69 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 86734299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).