10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane

C30H51N — CID 145307547

About 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane

10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane (PubChem CID 145307547) has the molecular formula C30H51N and a molecular weight of 425.75 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane
• PubChem CID: 145307547
• Molecular Formula: C30H51N
• Molecular Weight: 425.75 g/mol
• Exact Mass: 425.40
• IUPAC Name: 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane
• SMILES: C.C#CCNC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C29H47N.CH4/c1-6-19-30-24-15-17-29(5)23(20-24)11-13-25-26-14-12-22(10-8-7-9-21(2)3)28(26,4)18-16-27(25)29;/h1,11,21-22,24-27,30H,7-10,12-20H2,2-5H3;1H4
• InChIKey: ZADRSOBOFXAHMW-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.75
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

The IUPAC name of 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane (CID 145307547) is 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane.

What is the SMILES notation for 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

The canonical SMILES for 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane is C.C#CCNC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

What is the InChIKey of 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

The InChIKey is ZADRSOBOFXAHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N.CH4/c1-6-19-30-24-15-17-29(5)23(20-24)11-13-25-26-14-12-22(10-8-7-9-21(2)3)28(26,4)18-16-27(25)29;/h1,11,21-22,24-27,30H,7-10,12-20H2,2-5H3;1H4.

What are the key properties of 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane has a molecular weight of 425.75 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(5-methylhexyl)-N-prop-2-ynyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane is sourced from PubChem (CID 145307547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).