[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

C45H76O2 — CID 155634080

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (PubChem CID 155634080) has the molecular formula C45H76O2 and a molecular weight of 649.10 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
• PubChem CID: 155634080
• Molecular Formula: C45H76O2
• Molecular Weight: 649.10 g/mol
• Exact Mass: 648.58
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC2(C)C(=CCC3=C2CCC2(C)C3CCC2C(C)CCCC(C)C)C1
• InChI: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38,40-41H,7-13,16-25,27-34H2,1-6H3/b15-14-
• InChIKey: KUIJRVLZMQXMBS-PFONDFGASA-N
• XLogP: 14.04
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.10
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
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 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (CID 155634080) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC2(C)C(=CCC3=C2CCC2(C)C3CCC2C(C)CCCC(C)C)C1.

What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The InChIKey is KUIJRVLZMQXMBS-PFONDFGASA-N. The full InChI is InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38,40-41H,7-13,16-25,27-34H2,1-6H3/b15-14-.

What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate has a molecular weight of 649.10 g/mol, XLogP of 14.04, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 155634080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).