benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane

C46H80N4O — CID 161327595

About benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane

benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane (PubChem CID 161327595) has the molecular formula C46H80N4O and a molecular weight of 705.17 g/mol. Its IUPAC name is benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane.

Molecular Properties

• Compound Name: benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane
• PubChem CID: 161327595
• Molecular Formula: C46H80N4O
• Molecular Weight: 705.17 g/mol
• Exact Mass: 704.63
• IUPAC Name: benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(Oc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CCCCC.CN.CN.c1ccccc1
• InChI: InChI=1S/C33H52N2O.C6H6.C5H12.2CH5N/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-23-17-26(36-27-19-24(34)18-25(35)20-27)13-15-32(23,4)31(28)14-16-33(29,30)5;1-2-4-6-5-3-1;1-3-5-4-2;2*1-2/h9,18-22,26,28-31H,6-8,10-17,34-35H2,1-5H3;1-6H;3-5H2,1-2H3;2*2H2,1H3
• InChIKey: VKYZFRTVVDAZOU-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 113.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.17
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane?

The IUPAC name of benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane (CID 161327595) is benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane.

What is the SMILES notation for benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane?

The canonical SMILES for benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane is CC(C)CCCC(C)C1CCC2C3CC=C4CC(Oc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CCCCC.CN.CN.c1ccccc1.

What is the InChIKey of benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane?

The InChIKey is VKYZFRTVVDAZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O.C6H6.C5H12.2CH5N/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-23-17-26(36-27-19-24(34)18-25(35)20-27)13-15-32(23,4)31(28)14-16-33(29,30)5;1-2-4-6-5-3-1;1-3-5-4-2;2*1-2/h9,18-22,26,28-31H,6-8,10-17,34-35H2,1-5H3;1-6H;3-5H2,1-2H3;2*2H2,1H3.

What are the key properties of benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane?

benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane has a molecular weight of 705.17 g/mol, XLogP of 11.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;5-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;methanamine;pentane is sourced from PubChem (CID 161327595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).