17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C31H52 — CID 78385280

About 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 78385280) has the molecular formula C31H52 and a molecular weight of 424.76 g/mol. Its IUPAC name is 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 78385280
• Molecular Formula: C31H52
• Molecular Weight: 424.76 g/mol
• Exact Mass: 424.41
• IUPAC Name: 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C=C(C)C(C)CCC(=C)C1CCC2(C)C1CCC1C3(C)CCCC(C)(C)C3CCC12C
• InChI: InChI=1S/C31H52/c1-21(2)22(3)11-12-23(4)24-15-19-30(8)25(24)13-14-27-29(7)18-10-17-28(5,6)26(29)16-20-31(27,30)9/h22,24-27H,1,4,10-20H2,2-3,5-9H3
• InChIKey: NGCREPNVQWYIIF-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.76
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 78385280) is 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=C(C)C(C)CCC(=C)C1CCC2(C)C1CCC1C3(C)CCCC(C)(C)C3CCC12C.

What is the InChIKey of 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is NGCREPNVQWYIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52/c1-21(2)22(3)11-12-23(4)24-15-19-30(8)25(24)13-14-27-29(7)18-10-17-28(5,6)26(29)16-20-31(27,30)9/h22,24-27H,1,4,10-20H2,2-3,5-9H3.

What are the key properties of 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 424.76 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 78385280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).