[(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate

C43H80N6O3 — CID 121317897

About [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate

[(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate (PubChem CID 121317897) has the molecular formula C43H80N6O3 and a molecular weight of 729.15 g/mol. Its IUPAC name is [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate
• PubChem CID: 121317897
• Molecular Formula: C43H80N6O3
• Molecular Weight: 729.15 g/mol
• Exact Mass: 728.63
• IUPAC Name: [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)N(CCCN)CCCC(NCCCN)C(=O)NCCN(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C43H80N6O3/c1-31(2)12-8-13-32(3)36-17-18-37-35-16-15-33-30-34(19-21-42(33,4)38(35)20-22-43(36,37)5)52-41(51)49(28-11-24-45)27-9-14-39(46-25-10-23-44)40(50)47-26-29-48(6)7/h15,31-32,34-39,46H,8-14,16-30,44-45H2,1-7H3,(H,47,50)/t32-,34?,35?,36-,37?,38?,39?,42+,43-/m1/s1
• InChIKey: NJBAHBVWJQOKLU-MKOKQLRXSA-N
• XLogP: 6.95
• TPSA: 125.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.15
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate?

The IUPAC name of [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate (CID 121317897) is [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate.

What is the SMILES notation for [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate?

The canonical SMILES for [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)N(CCCN)CCCC(NCCCN)C(=O)NCCN(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate?

The InChIKey is NJBAHBVWJQOKLU-MKOKQLRXSA-N. The full InChI is InChI=1S/C43H80N6O3/c1-31(2)12-8-13-32(3)36-17-18-37-35-16-15-33-30-34(19-21-42(33,4)38(35)20-22-43(36,37)5)52-41(51)49(28-11-24-45)27-9-14-39(46-25-10-23-44)40(50)47-26-29-48(6)7/h15,31-32,34-39,46H,8-14,16-30,44-45H2,1-7H3,(H,47,50)/t32-,34?,35?,36-,37?,38?,39?,42+,43-/m1/s1.

What are the key properties of [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate?

[(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate has a molecular weight of 729.15 g/mol, XLogP of 6.95, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 121317897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).