[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate

C42H76N2O2 — CID 158399363

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate (PubChem CID 158399363) has the molecular formula C42H76N2O2 and a molecular weight of 641.08 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate
• PubChem CID: 158399363
• Molecular Formula: C42H76N2O2
• Molecular Weight: 641.08 g/mol
• Exact Mass: 640.59
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate
• SMILES: CCCCN(CCCCCNCCC)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C42H76N2O2/c1-9-12-28-44(29-15-13-14-27-43-26-10-2)40(45)46-35-22-24-41(7)34(30-35)18-19-36-38-21-20-37(42(38,8)25-23-39(36)41)32(6)16-17-33(11-3)31(4)5/h18,31-33,35-39,43H,9-17,19-30H2,1-8H3/t32-,33-,35+,36+,37-,38+,39+,41+,42-/m1/s1
• InChIKey: GXXJGYHBPGPPNB-AVPIVKJASA-N
• XLogP: 11.44
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.08
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate (CID 158399363) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate.

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

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate is CCCCN(CCCCCNCCC)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is GXXJGYHBPGPPNB-AVPIVKJASA-N. The full InChI is InChI=1S/C42H76N2O2/c1-9-12-28-44(29-15-13-14-27-43-26-10-2)40(45)46-35-22-24-41(7)34(30-35)18-19-36-38-21-20-37(42(38,8)25-23-39(36)41)32(6)16-17-33(11-3)31(4)5/h18,31-33,35-39,43H,9-17,19-30H2,1-8H3/t32-,33-,35+,36+,37-,38+,39+,41+,42-/m1/s1.

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

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate has a molecular weight of 641.08 g/mol, XLogP of 11.44, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate is sourced from PubChem (CID 158399363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).