(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine

C45H85N — CID 57097447

About (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine

(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine (PubChem CID 57097447) has the molecular formula C45H85N and a molecular weight of 640.18 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine.

Molecular Properties

• Compound Name: (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine
• PubChem CID: 57097447
• Molecular Formula: C45H85N
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.67
• IUPAC Name: (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine
• SMILES: CCCCCCCCCCCCCCCCCCNC1CCCC2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@]21C
• InChI: InChI=1S/C45H85N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-46-43-28-24-27-38-29-30-39-41-32-31-40(37(4)26-23-25-36(2)3)44(41,5)34-33-42(39)45(38,43)6/h36-43,46H,7-35H2,1-6H3/t37-,38?,39+,40-,41+,42+,43?,44-,45+/m1/s1
• InChIKey: LELPNDRUFGCXDS-VJBQTUIVSA-N
• XLogP: 14.33
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine (CID 57097447) is (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine.

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

The canonical SMILES for (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine is CCCCCCCCCCCCCCCCCCNC1CCCC2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@]21C.

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

The InChIKey is LELPNDRUFGCXDS-VJBQTUIVSA-N. The full InChI is InChI=1S/C45H85N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-46-43-28-24-27-38-29-30-39-41-32-31-40(37(4)26-23-25-36(2)3)44(41,5)34-33-42(39)45(38,43)6/h36-43,46H,7-35H2,1-6H3/t37-,38?,39+,40-,41+,42+,43?,44-,45+/m1/s1.

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

(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine has a molecular weight of 640.18 g/mol, XLogP of 14.33, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine is sourced from PubChem (CID 57097447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).