(3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine

C34H56N2O — CID 159177811

About (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine

(3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine (PubChem CID 159177811) has the molecular formula C34H56N2O and a molecular weight of 508.84 g/mol. Its IUPAC name is (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine.

Molecular Properties

• Compound Name: (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine
• PubChem CID: 159177811
• Molecular Formula: C34H56N2O
• Molecular Weight: 508.84 g/mol
• Exact Mass: 508.44
• IUPAC Name: (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine
• SMILES: C=C/C(N)=C\C(N)=C(/C)OC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C34H56N2O/c1-8-26(35)21-32(36)24(5)37-27-16-18-33(6)25(20-27)12-13-28-30-15-14-29(23(4)11-9-10-22(2)3)34(30,7)19-17-31(28)33/h8,12-13,21-23,25,27-31H,1,9-11,14-20,35-36H2,2-7H3/b26-21+,32-24-
• InChIKey: KMMRRBQMLNLSEU-ABVWEFCXSA-N
• XLogP: 8.49
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.84
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine?

The IUPAC name of (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine (CID 159177811) is (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine.

What is the SMILES notation for (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine?

The canonical SMILES for (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine is C=C/C(N)=C\C(N)=C(/C)OC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine?

The InChIKey is KMMRRBQMLNLSEU-ABVWEFCXSA-N. The full InChI is InChI=1S/C34H56N2O/c1-8-26(35)21-32(36)24(5)37-27-16-18-33(6)25(20-27)12-13-28-30-15-14-29(23(4)11-9-10-22(2)3)34(30,7)19-17-31(28)33/h8,12-13,21-23,25,27-31H,1,9-11,14-20,35-36H2,2-7H3/b26-21+,32-24-.

What are the key properties of (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine?

(3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine has a molecular weight of 508.84 g/mol, XLogP of 8.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine is sourced from PubChem (CID 159177811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).