[(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-(tetradecanoylamino)hexyl]carbamate

C54H98N4O4 — CID 54762779

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-(tetradecanoylamino)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-(tetradecanoylamino)hexyl]carbamate (PubChem CID 54762779) has the molecular formula C54H98N4O4 and a molecular weight of 867.40 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-(tetradecanoylamino)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-(tetradecanoylamino)hexyl]carbamate
• PubChem CID: 54762779
• Molecular Formula: C54H98N4O4
• Molecular Weight: 867.40 g/mol
• Exact Mass: 866.76
• 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-(tetradecanoylamino)hexyl]carbamate
• SMILES: CCCCCCCCCCCCCC(=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/C54H98N4O4/c1-7-8-9-10-11-12-13-14-15-16-19-27-50(59)56-37-21-17-18-23-39-58(41-51(60)57-38-22-20-36-55)52(61)62-45-32-34-53(5)44(40-45)28-29-46-48-31-30-47(43(4)26-24-25-42(2)3)54(48,6)35-33-49(46)53/h28,42-43,45-49H,7-27,29-41,55H2,1-6H3,(H,56,59)(H,57,60)/t43-,45+,46+,47-,48+,49+,53+,54-/m1/s1
• InChIKey: NYQGZVCYLLQJQN-MCUKOZEOSA-N
• XLogP: 13.07
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.40
LogP ≤ 5	13.07
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-(tetradecanoylamino)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-(tetradecanoylamino)hexyl]carbamate (CID 54762779) 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-(tetradecanoylamino)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-(tetradecanoylamino)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-(tetradecanoylamino)hexyl]carbamate is CCCCCCCCCCCCCC(=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-(tetradecanoylamino)hexyl]carbamate?

The InChIKey is NYQGZVCYLLQJQN-MCUKOZEOSA-N. The full InChI is InChI=1S/C54H98N4O4/c1-7-8-9-10-11-12-13-14-15-16-19-27-50(59)56-37-21-17-18-23-39-58(41-51(60)57-38-22-20-36-55)52(61)62-45-32-34-53(5)44(40-45)28-29-46-48-31-30-47(43(4)26-24-25-42(2)3)54(48,6)35-33-49(46)53/h28,42-43,45-49H,7-27,29-41,55H2,1-6H3,(H,56,59)(H,57,60)/t43-,45+,46+,47-,48+,49+,53+,54-/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-(tetradecanoylamino)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-(tetradecanoylamino)hexyl]carbamate has a molecular weight of 867.40 g/mol, XLogP of 13.07, 31 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-(tetradecanoylamino)hexyl]carbamate is sourced from PubChem (CID 54762779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).