17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C30H52O — CID 74052191

About 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 74052191) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 74052191
• Molecular Formula: C30H52O
• Molecular Weight: 428.75 g/mol
• Exact Mass: 428.40
• IUPAC Name: 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCC(CCC(C)C1CCC2C3=CCC4CC(OC)CCC4(C)C3CCC21C)C(C)C
• InChI: InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h12,20-24,26-28H,8-11,13-19H2,1-7H3
• InChIKey: XHGNZECTKQUORD-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.75
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 74052191) is 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCC(CCC(C)C1CCC2C3=CCC4CC(OC)CCC4(C)C3CCC21C)C(C)C.

What is the InChIKey of 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is XHGNZECTKQUORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h12,20-24,26-28H,8-11,13-19H2,1-7H3.

What are the key properties of 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 428.75 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 74052191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).