N-tert-butyl-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-amine;molecular hydrogen

C31H59N — CID 177189162

About N-tert-butyl-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-amine;molecular hydrogen

N-tert-butyl-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-amine;molecular hydrogen (PubChem CID 177189162) has the molecular formula C31H59N and a molecular weight of 445.82 g/mol. Its IUPAC name is N-tert-butyl-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-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-tert-butyl-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-amine;molecular hydrogen
• PubChem CID: 177189162
• Molecular Formula: C31H59N
• Molecular Weight: 445.82 g/mol
• Exact Mass: 445.46
• IUPAC Name: N-tert-butyl-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-amine;molecular hydrogen
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(NC(C)(C)C)CCC4(C)C3CCC12C.[H][H]
• InChI: InChI=1S/C31H57N.H2/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(32-29(4,5)6)16-18-30(23,7)28(25)17-19-31(26,27)8;/h21-28,32H,9-20H2,1-8H3;1H
• InChIKey: MECDRSIBUHQJLU-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.82
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-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-amine;molecular hydrogen?

The IUPAC name of N-tert-butyl-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-amine;molecular hydrogen (CID 177189162) is N-tert-butyl-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-amine;molecular hydrogen.

What is the SMILES notation for N-tert-butyl-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-amine;molecular hydrogen?

The canonical SMILES for N-tert-butyl-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-amine;molecular hydrogen is CC(C)CCCC(C)C1CCC2C3CCC4CC(NC(C)(C)C)CCC4(C)C3CCC12C.[H][H].

What is the InChIKey of N-tert-butyl-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-amine;molecular hydrogen?

The InChIKey is MECDRSIBUHQJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N.H2/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(32-29(4,5)6)16-18-30(23,7)28(25)17-19-31(26,27)8;/h21-28,32H,9-20H2,1-8H3;1H.

What are the key properties of N-tert-butyl-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-amine;molecular hydrogen?

N-tert-butyl-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-amine;molecular hydrogen has a molecular weight of 445.82 g/mol, XLogP of 9.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-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-amine;molecular hydrogen is sourced from PubChem (CID 177189162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).