4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine

C35H57N3O — CID 144508066

About 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine

4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine (PubChem CID 144508066) has the molecular formula C35H57N3O and a molecular weight of 535.86 g/mol. Its IUPAC name is 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine.

Molecular Properties

• Compound Name: 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine
• PubChem CID: 144508066
• Molecular Formula: C35H57N3O
• Molecular Weight: 535.86 g/mol
• Exact Mass: 535.45
• IUPAC Name: 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine
• SMILES: CC(C)=CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCN
• InChI: InChI=1S/C33H50N2O.C2H7N/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5;1-2-3/h7,9-11,14,20,22-23,25-29H,6,8,12-13,15-19,34-35H2,1-5H3;2-3H2,1H3
• InChIKey: PIGCMZGWDCRRGV-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 87.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.86
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine?

The IUPAC name of 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine (CID 144508066) is 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine.

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

The canonical SMILES for 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine is CC(C)=CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCN.

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

The InChIKey is PIGCMZGWDCRRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O.C2H7N/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5;1-2-3/h7,9-11,14,20,22-23,25-29H,6,8,12-13,15-19,34-35H2,1-5H3;2-3H2,1H3.

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

4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine has a molecular weight of 535.86 g/mol, XLogP of 8.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine is sourced from PubChem (CID 144508066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).