[(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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate

C56H102N4O4 — CID 54762728

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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate (PubChem CID 54762728) has the molecular formula C56H102N4O4 and a molecular weight of 895.46 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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate
• PubChem CID: 54762728
• Molecular Formula: C56H102N4O4
• Molecular Weight: 895.46 g/mol
• Exact Mass: 894.79
• 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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate
• SMILES: CCCCCCCCCCCCCCCC(=O)N(CCCCCCNC(=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)CC(=O)NCCCCN
• InChI: InChI=1S/C56H102N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-29-53(62)60(43-52(61)58-39-24-22-38-57)41-25-20-19-23-40-59-54(63)64-47-34-36-55(5)46(42-47)30-31-48-50-33-32-49(45(4)28-26-27-44(2)3)56(50,6)37-35-51(48)55/h30,44-45,47-51H,7-29,31-43,57H2,1-6H3,(H,58,61)(H,59,63)/t45-,47+,48+,49-,50+,51+,55+,56-/m1/s1
• InChIKey: YKXQNNGQBMBIBB-VXCHWVFBSA-N
• XLogP: 13.85
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.46
LogP ≤ 5	13.85
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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate (CID 54762728) 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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate is CCCCCCCCCCCCCCCC(=O)N(CCCCCCNC(=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)CC(=O)NCCCCN.

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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate?

The InChIKey is YKXQNNGQBMBIBB-VXCHWVFBSA-N. The full InChI is InChI=1S/C56H102N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-29-53(62)60(43-52(61)58-39-24-22-38-57)41-25-20-19-23-40-59-54(63)64-47-34-36-55(5)46(42-47)30-31-48-50-33-32-49(45(4)28-26-27-44(2)3)56(50,6)37-35-51(48)55/h30,44-45,47-51H,7-29,31-43,57H2,1-6H3,(H,58,61)(H,59,63)/t45-,47+,48+,49-,50+,51+,55+,56-/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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate has a molecular weight of 895.46 g/mol, XLogP of 13.85, 33 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-[6-[[2-(4-aminobutylamino)-2-oxoethyl]-hexadecanoylamino]hexyl]carbamate is sourced from PubChem (CID 54762728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).