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

C28H48O2 — CID 138604509

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

(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 138604509) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 138604509
• Molecular Formula: C28H48O2
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.37
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCCC(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H48O2/c1-6-14-25(2,29)15-7-8-20-10-12-23-22-11-9-21-19-26(3,30)17-18-28(21,5)24(22)13-16-27(20,23)4/h9,20,22-24,29-30H,6-8,10-19H2,1-5H3/t20-,22-,23-,24-,25?,26-,27+,28-/m0/s1
• InChIKey: CMKWWUSYXWJPCU-CYMKMORASA-N
• XLogP: 7.04
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
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,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 138604509) is (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCCC(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is CMKWWUSYXWJPCU-CYMKMORASA-N. The full InChI is InChI=1S/C28H48O2/c1-6-14-25(2,29)15-7-8-20-10-12-23-22-11-9-21-19-26(3,30)17-18-28(21,5)24(22)13-16-27(20,23)4/h9,20,22-24,29-30H,6-8,10-19H2,1-5H3/t20-,22-,23-,24-,25?,26-,27+,28-/m0/s1.

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

(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 416.69 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138604509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).