17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H40N2O — CID 163249597

About 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163249597) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 163249597
• Molecular Formula: C25H40N2O
• Molecular Weight: 384.61 g/mol
• Exact Mass: 384.31
• IUPAC Name: 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C/N=C/C(=C\N)CCC(C)C1CCC2C1CCC1C3CCC(O)CC3=CCC12
• InChI: InChI=1S/C25H40N2O/c1-16(3-4-17(14-26)15-27-2)20-9-10-25-22(20)11-12-23-21-8-6-19(28)13-18(21)5-7-24(23)25/h5,14-16,19-25,28H,3-4,6-13,26H2,1-2H3/b17-14-,27-15+
• InChIKey: VPBHHOXQTGJESO-UPKRDJBOSA-N
• XLogP: 5.11
• TPSA: 58.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163249597) is 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C/N=C/C(=C\N)CCC(C)C1CCC2C1CCC1C3CCC(O)CC3=CCC12.

What is the InChIKey of 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is VPBHHOXQTGJESO-UPKRDJBOSA-N. The full InChI is InChI=1S/C25H40N2O/c1-16(3-4-17(14-26)15-27-2)20-9-10-25-22(20)11-12-23-21-8-6-19(28)13-18(21)5-7-24(23)25/h5,14-16,19-25,28H,3-4,6-13,26H2,1-2H3/b17-14-,27-15+.

What are the key properties of 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 384.61 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163249597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).