[(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate

C38H70N4O2 — CID 163302380

About [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate

[(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate (PubChem CID 163302380) has the molecular formula C38H70N4O2 and a molecular weight of 615.00 g/mol. Its IUPAC name is [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate
• PubChem CID: 163302380
• Molecular Formula: C38H70N4O2
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.55
• IUPAC Name: [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCN)CCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C38H70N4O2/c1-28(2)11-8-12-29(3)33-15-16-34-32-14-13-30-27-31(17-19-37(30,4)35(32)18-20-38(33,34)5)44-36(43)42(26-10-22-40)25-7-6-23-41-24-9-21-39/h13,28-29,31-35,41H,6-12,14-27,39-40H2,1-5H3/t29-,31+,32+,33-,34?,35?,37+,38-/m1/s1
• InChIKey: KBBLYWGVXTZWCU-SROKXQMESA-N
• XLogP: 7.90
• TPSA: 93.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.00
LogP ≤ 5	7.90
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,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate?

The IUPAC name of [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate (CID 163302380) is [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate.

What is the SMILES notation for [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate?

The canonical SMILES for [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCCN)CCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate?

The InChIKey is KBBLYWGVXTZWCU-SROKXQMESA-N. The full InChI is InChI=1S/C38H70N4O2/c1-28(2)11-8-12-29(3)33-15-16-34-32-14-13-30-27-31(17-19-37(30,4)35(32)18-20-38(33,34)5)44-36(43)42(26-10-22-40)25-7-6-23-41-24-9-21-39/h13,28-29,31-35,41H,6-12,14-27,39-40H2,1-5H3/t29-,31+,32+,33-,34?,35?,37+,38-/m1/s1.

What are the key properties of [(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate?

[(3S,8S,10R,13R,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate has a molecular weight of 615.00 g/mol, XLogP of 7.90, 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,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-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate is sourced from PubChem (CID 163302380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).