(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H48O2 — CID 138510907

About (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 138510907) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 138510907
• Molecular Formula: C28H48O2
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.37
• IUPAC Name: (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C=CCC(O)CCCCC1CCC2C3CCC4C[C@@](C)(O)CC[C@]4(C)C3CCC12C
• InChI: InChI=1S/C28H48O2/c1-5-8-22(29)10-7-6-9-20-12-14-24-23-13-11-21-19-26(2,30)17-18-28(21,4)25(23)15-16-27(20,24)3/h5,20-25,29-30H,1,6-19H2,2-4H3/t20?,21?,22?,23?,24?,25?,26-,27?,28-/m0/s1
• InChIKey: LXOOSMMKFPXTOF-FCADNDASSA-N
• XLogP: 6.89
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 138510907) is (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C=CCC(O)CCCCC1CCC2C3CCC4C[C@@](C)(O)CC[C@]4(C)C3CCC12C.

What is the InChIKey of (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is LXOOSMMKFPXTOF-FCADNDASSA-N. The full InChI is InChI=1S/C28H48O2/c1-5-8-22(29)10-7-6-9-20-12-14-24-23-13-11-21-19-26(2,30)17-18-28(21,4)25(23)15-16-27(20,24)3/h5,20-25,29-30H,1,6-19H2,2-4H3/t20?,21?,22?,23?,24?,25?,26-,27?,28-/m0/s1.

What are the key properties of (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 416.69 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138510907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).