[(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate

C40H72F2N4O2 — CID 169146423

About [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate

[(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate (PubChem CID 169146423) has the molecular formula C40H72F2N4O2 and a molecular weight of 679.04 g/mol. Its IUPAC name is [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate
• PubChem CID: 169146423
• Molecular Formula: C40H72F2N4O2
• Molecular Weight: 679.04 g/mol
• Exact Mass: 678.56
• IUPAC Name: [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCNCC(F)(F)CN)CC(C)(C)CN)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C40H72F2N4O2/c1-28(2)11-10-12-29(3)33-15-16-34-32-14-13-30-23-31(17-19-38(30,6)35(32)18-20-39(33,34)7)48-36(47)46(27-37(4,5)24-43)22-9-8-21-45-26-40(41,42)25-44/h13,28-29,31-35,45H,8-12,14-27,43-44H2,1-7H3/t29-,31+,32+,33-,34+,35+,38+,39-/m1/s1
• InChIKey: UXPLHVVHCISNDJ-QDCUHNIOSA-N
• XLogP: 8.78
• 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	679.04
LogP ≤ 5	8.78
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,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate?

The IUPAC name of [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate (CID 169146423) is [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate.

What is the SMILES notation for [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate?

The canonical SMILES for [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCNCC(F)(F)CN)CC(C)(C)CN)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate?

The InChIKey is UXPLHVVHCISNDJ-QDCUHNIOSA-N. The full InChI is InChI=1S/C40H72F2N4O2/c1-28(2)11-10-12-29(3)33-15-16-34-32-14-13-30-23-31(17-19-38(30,6)35(32)18-20-39(33,34)7)48-36(47)46(27-37(4,5)24-43)22-9-8-21-45-26-40(41,42)25-44/h13,28-29,31-35,45H,8-12,14-27,43-44H2,1-7H3/t29-,31+,32+,33-,34+,35+,38+,39-/m1/s1.

What are the key properties of [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate?

[(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate has a molecular weight of 679.04 g/mol, XLogP of 8.78, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,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-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 169146423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).