[10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

C29H46O2 — CID 163084167

About [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

[10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 163084167) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• PubChem CID: 163084167
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• SMILES: CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CC=C(C)C)CCC32)C1
• InChI: InChI=1S/C29H46O2/c1-7-27(30)31-22-14-16-28(5)21(18-22)10-11-23-25-13-12-24(20(4)9-8-19(2)3)29(25,6)17-15-26(23)28/h8,10,20,22-26H,7,9,11-18H2,1-6H3
• InChIKey: MGWXLIYQKVOQLF-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
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 [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

The IUPAC name of [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (CID 163084167) is [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

What is the SMILES notation for [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

The canonical SMILES for [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CC=C(C)C)CCC32)C1.

What is the InChIKey of [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

The InChIKey is MGWXLIYQKVOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-27(30)31-22-14-16-28(5)21(18-22)10-11-23-25-13-12-24(20(4)9-8-19(2)3)29(25,6)17-15-26(23)28/h8,10,20,22-26H,7,9,11-18H2,1-6H3.

What are the key properties of [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

[10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 426.69 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 163084167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).