[(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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate

C52H94N4O4 — CID 54762504

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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate (PubChem CID 54762504) has the molecular formula C52H94N4O4 and a molecular weight of 839.35 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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate
• PubChem CID: 54762504
• Molecular Formula: C52H94N4O4
• Molecular Weight: 839.35 g/mol
• Exact Mass: 838.73
• 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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate
• SMILES: CCCCCCCCCCCCCC(=O)N(CCCCNC(=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/C52H94N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-25-49(58)56(39-48(57)54-35-19-18-34-53)37-21-20-36-55-50(59)60-43-30-32-51(5)42(38-43)26-27-44-46-29-28-45(41(4)24-22-23-40(2)3)52(46,6)33-31-47(44)51/h26,40-41,43-47H,7-25,27-39,53H2,1-6H3,(H,54,57)(H,55,59)/t41-,43+,44+,45-,46+,47+,51+,52-/m1/s1
• InChIKey: ALEQAVZTENYBLV-QGGSLHPISA-N
• XLogP: 12.29
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.35
LogP ≤ 5	12.29
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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate (CID 54762504) 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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate is CCCCCCCCCCCCCC(=O)N(CCCCNC(=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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate?

The InChIKey is ALEQAVZTENYBLV-QGGSLHPISA-N. The full InChI is InChI=1S/C52H94N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-25-49(58)56(39-48(57)54-35-19-18-34-53)37-21-20-36-55-50(59)60-43-30-32-51(5)42(38-43)26-27-44-46-29-28-45(41(4)24-22-23-40(2)3)52(46,6)33-31-47(44)51/h26,40-41,43-47H,7-25,27-39,53H2,1-6H3,(H,54,57)(H,55,59)/t41-,43+,44+,45-,46+,47+,51+,52-/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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate has a molecular weight of 839.35 g/mol, XLogP of 12.29, 29 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-[4-[[2-(4-aminobutylamino)-2-oxoethyl]-tetradecanoylamino]butyl]carbamate is sourced from PubChem (CID 54762504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).