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

C35H54N2O — CID 90328949

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

4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine (PubChem CID 90328949) has the molecular formula C35H54N2O and a molecular weight of 518.83 g/mol. Its IUPAC name is 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
• PubChem CID: 90328949
• Molecular Formula: C35H54N2O
• Molecular Weight: 518.83 g/mol
• Exact Mass: 518.42
• IUPAC Name: 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
• SMILES: CC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(C)C(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C35H54N2O/c1-22(2)9-8-10-23(3)26-13-14-27-25-12-16-31-33(4,5)32(38-30-15-11-24(36)21-29(30)37)18-20-35(31,7)28(25)17-19-34(26,27)6/h9,11,15-16,21,23,25-28,32H,8,10,12-14,17-20,36-37H2,1-7H3
• InChIKey: KIZIROMIDYURJI-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.83
LogP ≤ 5	9.20
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 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine?

The IUPAC name of 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine (CID 90328949) is 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine.

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

The canonical SMILES for 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine is CC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(C)C(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.

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

The InChIKey is KIZIROMIDYURJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O/c1-22(2)9-8-10-23(3)26-13-14-27-25-12-16-31-33(4,5)32(38-30-15-11-24(36)21-29(30)37)18-20-35(31,7)28(25)17-19-34(26,27)6/h9,11,15-16,21,23,25-28,32H,8,10,12-14,17-20,36-37H2,1-7H3.

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

4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine has a molecular weight of 518.83 g/mol, XLogP of 9.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine is sourced from PubChem (CID 90328949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).