2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine

C34H54N2O — CID 77156575

About 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine

2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine (PubChem CID 77156575) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine
• PubChem CID: 77156575
• Molecular Formula: C34H54N2O
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.42
• IUPAC Name: 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine
• SMILES: CC=CCCC(C)C1CCC2C3CCC4C(C)(C)C(Oc5cc(N)ccc5N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C34H54N2O/c1-7-8-9-10-22(2)25-13-14-26-24-12-16-30-32(3,4)31(37-29-21-23(35)11-15-28(29)36)18-20-34(30,6)27(24)17-19-33(25,26)5/h7-8,11,15,21-22,24-27,30-31H,9-10,12-14,16-20,35-36H2,1-6H3
• InChIKey: VSGLWXLSDYKHBR-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine?

The IUPAC name of 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine (CID 77156575) is 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine.

What is the SMILES notation for 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine?

The canonical SMILES for 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine is CC=CCCC(C)C1CCC2C3CCC4C(C)(C)C(Oc5cc(N)ccc5N)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine?

The InChIKey is VSGLWXLSDYKHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O/c1-7-8-9-10-22(2)25-13-14-26-24-12-16-30-32(3,4)31(37-29-21-23(35)11-15-28(29)36)18-20-34(30,6)27(24)17-19-33(25,26)5/h7-8,11,15,21-22,24-27,30-31H,9-10,12-14,16-20,35-36H2,1-6H3.

What are the key properties of 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine?

2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine has a molecular weight of 506.82 g/mol, XLogP of 8.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine is sourced from PubChem (CID 77156575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).