17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

C30H52O3 — CID 162852094

About 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162852094) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 162852094
• Molecular Formula: C30H52O3
• Molecular Weight: 460.74 g/mol
• Exact Mass: 460.39
• IUPAC Name: 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: COC1(OC)CCC2(C)C(C1)C(=O)CC1C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC12
• InChI: InChI=1S/C30H52O3/c1-19(2)20(3)9-10-21(4)23-11-12-24-22-17-27(31)26-18-30(32-7,33-8)16-15-29(26,6)25(22)13-14-28(23,24)5/h19-26H,9-18H2,1-8H3
• InChIKey: DPDFFNTXDWYSGP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162852094) is 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is COC1(OC)CCC2(C)C(C1)C(=O)CC1C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC12.

What is the InChIKey of 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is DPDFFNTXDWYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-19(2)20(3)9-10-21(4)23-11-12-24-22-17-27(31)26-18-30(32-7,33-8)16-15-29(26,6)25(22)13-14-28(23,24)5/h19-26H,9-18H2,1-8H3.

What are the key properties of 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?

17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 460.74 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162852094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).