[(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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate

C43H79N3O2 — CID 170101850

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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate (PubChem CID 170101850) has the molecular formula C43H79N3O2 and a molecular weight of 670.12 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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate
• PubChem CID: 170101850
• Molecular Formula: C43H79N3O2
• Molecular Weight: 670.12 g/mol
• Exact Mass: 669.62
• 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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCCCCCN(C)C)CCCN(C)C)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C43H79N3O2/c1-33(2)18-16-19-34(3)38-22-23-39-37-21-20-35-32-36(24-26-42(35,4)40(37)25-27-43(38,39)5)48-41(47)46(31-17-29-45(8)9)30-15-13-11-10-12-14-28-44(6)7/h20,33-34,36-40H,10-19,21-32H2,1-9H3/t34-,36+,37+,38-,39+,40?,42+,43-/m1/s1
• InChIKey: ZOKYTSVLWWCKMP-FLNHRHEBSA-N
• XLogP: 10.69
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.12
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate (CID 170101850) 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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCCCCCCN(C)C)CCCN(C)C)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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate?

The InChIKey is ZOKYTSVLWWCKMP-FLNHRHEBSA-N. The full InChI is InChI=1S/C43H79N3O2/c1-33(2)18-16-19-34(3)38-22-23-39-37-21-20-35-32-36(24-26-42(35,4)40(37)25-27-43(38,39)5)48-41(47)46(31-17-29-45(8)9)30-15-13-11-10-12-14-28-44(6)7/h20,33-34,36-40H,10-19,21-32H2,1-9H3/t34-,36+,37+,38-,39+,40?,42+,43-/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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 670.12 g/mol, XLogP of 10.69, 19 rotatable bonds, 0 hydrogen bond donors, and 4 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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 170101850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).