N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine

C31H58N2O — CID 77193310

About N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine

N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine (PubChem CID 77193310) has the molecular formula C31H58N2O and a molecular weight of 474.82 g/mol. Its IUPAC name is N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine
• PubChem CID: 77193310
• Molecular Formula: C31H58N2O
• Molecular Weight: 474.82 g/mol
• Exact Mass: 474.45
• IUPAC Name: N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(OCCNCCN)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H58N2O/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(34-20-19-33-18-17-32)13-15-30(24,4)29(26)14-16-31(27,28)5/h22-29,33H,6-21,32H2,1-5H3
• InChIKey: CSBIVNZLPHCNEL-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 47.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.82
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine (CID 77193310) is N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine is CC(C)CCCC(C)C1CCC2C3CCC4CC(OCCNCCN)CCC4(C)C3CCC12C.

What is the InChIKey of N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine?

The InChIKey is CSBIVNZLPHCNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N2O/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(34-20-19-33-18-17-32)13-15-30(24,4)29(26)14-16-31(27,28)5/h22-29,33H,6-21,32H2,1-5H3.

What are the key properties of N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine?

N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine has a molecular weight of 474.82 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 77193310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).