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

C51H92N4O4 — CID 54762723

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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)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-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate (PubChem CID 54762723) has the molecular formula C51H92N4O4 and a molecular weight of 825.32 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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)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-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate
• PubChem CID: 54762723
• Molecular Formula: C51H92N4O4
• Molecular Weight: 825.32 g/mol
• Exact Mass: 824.71
• 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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate
• SMILES: CCCCCCCCCCC(=O)NCCCCCCN(CC(=O)NCCCCN)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/C51H92N4O4/c1-7-8-9-10-11-12-13-16-24-47(56)53-34-18-14-15-20-36-55(38-48(57)54-35-19-17-33-52)49(58)59-42-29-31-50(5)41(37-42)25-26-43-45-28-27-44(40(4)23-21-22-39(2)3)51(45,6)32-30-46(43)50/h25,39-40,42-46H,7-24,26-38,52H2,1-6H3,(H,53,56)(H,54,57)/t40-,42+,43+,44-,45+,46+,50+,51-/m1/s1
• InChIKey: BLPKWDABYBDVJD-GDTFBBMOSA-N
• XLogP: 11.90
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.32
LogP ≤ 5	11.90
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,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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)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-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate (CID 54762723) 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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)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-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)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-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate is CCCCCCCCCCC(=O)NCCCCCCN(CC(=O)NCCCCN)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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate?

The InChIKey is BLPKWDABYBDVJD-GDTFBBMOSA-N. The full InChI is InChI=1S/C51H92N4O4/c1-7-8-9-10-11-12-13-16-24-47(56)53-34-18-14-15-20-36-55(38-48(57)54-35-19-17-33-52)49(58)59-42-29-31-50(5)41(37-42)25-26-43-45-28-27-44(40(4)23-21-22-39(2)3)51(45,6)32-30-46(43)50/h25,39-40,42-46H,7-24,26-38,52H2,1-6H3,(H,53,56)(H,54,57)/t40-,42+,43+,44-,45+,46+,50+,51-/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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)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-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate has a molecular weight of 825.32 g/mol, XLogP of 11.90, 28 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-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate is sourced from PubChem (CID 54762723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).