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

C42H78N4O2 — CID 170101965

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

[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate (PubChem CID 170101965) has the molecular formula C42H78N4O2 and a molecular weight of 671.11 g/mol. Its IUPAC name is [(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate
• PubChem CID: 170101965
• Molecular Formula: C42H78N4O2
• Molecular Weight: 671.11 g/mol
• Exact Mass: 670.61
• IUPAC Name: [(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCNCC(C)(C)CN)CC(C)(C)CN)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C42H78N4O2/c1-30(2)13-12-14-31(3)35-17-18-36-34-16-15-32-25-33(19-21-41(32,8)37(34)20-22-42(35,36)9)48-38(47)46(29-40(6,7)27-44)24-11-10-23-45-28-39(4,5)26-43/h15,30-31,33-37,45H,10-14,16-29,43-44H2,1-9H3/t31-,33+,34+,35-,36+,37?,41+,42-/m1/s1
• InChIKey: ROSJJKFZAIINPU-WPEPBHSMSA-N
• XLogP: 9.17
• TPSA: 93.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.11
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate (CID 170101965) is [(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate.

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

The canonical SMILES for [(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCNCC(C)(C)CN)CC(C)(C)CN)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is ROSJJKFZAIINPU-WPEPBHSMSA-N. The full InChI is InChI=1S/C42H78N4O2/c1-30(2)13-12-14-31(3)35-17-18-36-34-16-15-32-25-33(19-21-41(32,8)37(34)20-22-42(35,36)9)48-38(47)46(29-40(6,7)27-44)24-11-10-23-45-28-39(4,5)26-43/h15,30-31,33-37,45H,10-14,16-29,43-44H2,1-9H3/t31-,33+,34+,35-,36+,37?,41+,42-/m1/s1.

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

[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate has a molecular weight of 671.11 g/mol, XLogP of 9.17, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate is sourced from PubChem (CID 170101965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).