[(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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate

C48H86N4O4 — CID 54762719

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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate (PubChem CID 54762719) has the molecular formula C48H86N4O4 and a molecular weight of 783.24 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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate
• PubChem CID: 54762719
• Molecular Formula: C48H86N4O4
• Molecular Weight: 783.24 g/mol
• Exact Mass: 782.66
• 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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate
• SMILES: CCCCCCCCCCCC(=O)NCCCN(CC(=O)NCCCN)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C48H86N4O4/c1-7-8-9-10-11-12-13-14-15-21-44(53)50-32-18-33-52(35-45(54)51-31-17-30-49)46(55)56-39-26-28-47(5)38(34-39)22-23-40-42-25-24-41(37(4)20-16-19-36(2)3)48(42,6)29-27-43(40)47/h22,36-37,39-43H,7-21,23-35,49H2,1-6H3,(H,50,53)(H,51,54)/t37-,39+,40+,41-,42+,43+,47+,48-/m1/s1
• InChIKey: IEHHFYUKRUIIRC-WCELTADWSA-N
• XLogP: 10.73
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.24
LogP ≤ 5	10.73
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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate (CID 54762719) 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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate is CCCCCCCCCCCC(=O)NCCCN(CC(=O)NCCCN)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate?

The InChIKey is IEHHFYUKRUIIRC-WCELTADWSA-N. The full InChI is InChI=1S/C48H86N4O4/c1-7-8-9-10-11-12-13-14-15-21-44(53)50-32-18-33-52(35-45(54)51-31-17-30-49)46(55)56-39-26-28-47(5)38(34-39)22-23-40-42-25-24-41(37(4)20-16-19-36(2)3)48(42,6)29-27-43(40)47/h22,36-37,39-43H,7-21,23-35,49H2,1-6H3,(H,50,53)(H,51,54)/t37-,39+,40+,41-,42+,43+,47+,48-/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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate has a molecular weight of 783.24 g/mol, XLogP of 10.73, 25 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-[2-(3-aminopropylamino)-2-oxoethyl]-N-[3-(dodecanoylamino)propyl]carbamate is sourced from PubChem (CID 54762719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).