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

C31H54O — CID 59822078

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

(3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 59822078) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is (3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 59822078
• Molecular Formula: C31H54O
• Molecular Weight: 442.77 g/mol
• Exact Mass: 442.42
• IUPAC Name: (3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCCCCCCCCCC/C=C1\CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C31H54O/c1-4-5-6-7-8-9-10-11-12-13-14-24-16-18-28-27-17-15-25-23-26(32)19-21-31(25,3)29(27)20-22-30(24,28)2/h14,25-29,32H,4-13,15-23H2,1-3H3/b24-14+/t25?,26-,27?,28?,29?,30+,31-/m0/s1
• InChIKey: FDJAQUZRVMIKRC-ZPOZPIFYSA-N
• XLogP: 9.24
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.77
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 59822078) is (3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCCCCCCCCCC/C=C1\CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is FDJAQUZRVMIKRC-ZPOZPIFYSA-N. The full InChI is InChI=1S/C31H54O/c1-4-5-6-7-8-9-10-11-12-13-14-24-16-18-28-27-17-15-25-23-26(32)19-21-31(25,3)29(27)20-22-30(24,28)2/h14,25-29,32H,4-13,15-23H2,1-3H3/b24-14+/t25?,26-,27?,28?,29?,30+,31-/m0/s1.

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

(3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 442.77 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13S,17E)-17-dodecylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59822078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).