[17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate

C42H74O5 — CID 162947257

About [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate

[17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate (PubChem CID 162947257) has the molecular formula C42H74O5 and a molecular weight of 659.05 g/mol. Its IUPAC name is [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
• PubChem CID: 162947257
• Molecular Formula: C42H74O5
• Molecular Weight: 659.05 g/mol
• Exact Mass: 658.55
• IUPAC Name: [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)C(=O)CC1C2CCC2(C)C(C(C)C(O)C(O)C(C)C(C)C)CCC12
• InChI: InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3
• InChIKey: QHXCSFDQHIRPOP-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.05
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
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 [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate?

The IUPAC name of [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate (CID 162947257) is [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate.

What is the SMILES notation for [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate?

The canonical SMILES for [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)C(=O)CC1C2CCC2(C)C(C(C)C(O)C(O)C(C)C(C)C)CCC12.

What is the InChIKey of [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate?

The InChIKey is QHXCSFDQHIRPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3.

What are the key properties of [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate?

[17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate has a molecular weight of 659.05 g/mol, XLogP of 10.09, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate is sourced from PubChem (CID 162947257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).