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

C27H40N2O — CID 145304000

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

10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145304000) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145304000
• Molecular Formula: C27H40N2O
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.31
• IUPAC Name: 10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(CCc1cccnn1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H40N2O/c1-18(6-8-20-5-4-16-28-29-20)23-10-11-24-22-9-7-19-17-21(30)12-14-26(19,2)25(22)13-15-27(23,24)3/h4-5,7,16,18,21-25,30H,6,8-15,17H2,1-3H3
• InChIKey: QLUYQTPUCLHVJM-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145304000) is 10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for 10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(CCc1cccnn1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

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

The InChIKey is QLUYQTPUCLHVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-18(6-8-20-5-4-16-28-29-20)23-10-11-24-22-9-7-19-17-21(30)12-14-26(19,2)25(22)13-15-27(23,24)3/h4-5,7,16,18,21-25,30H,6,8-15,17H2,1-3H3.

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

10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 408.63 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145304000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).