[(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]-tridecanoylamino]hexyl]carbamate

C53H96N4O4 — CID 54762663

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]-tridecanoylamino]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]-tridecanoylamino]hexyl]carbamate (PubChem CID 54762663) has the molecular formula C53H96N4O4 and a molecular weight of 853.37 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]-tridecanoylamino]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]-tridecanoylamino]hexyl]carbamate
• PubChem CID: 54762663
• Molecular Formula: C53H96N4O4
• Molecular Weight: 853.37 g/mol
• Exact Mass: 852.74
• 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]-tridecanoylamino]hexyl]carbamate
• SMILES: CCCCCCCCCCCCC(=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/C53H96N4O4/c1-7-8-9-10-11-12-13-14-15-18-26-50(59)57(40-49(58)55-36-21-19-35-54)38-22-17-16-20-37-56-51(60)61-44-31-33-52(5)43(39-44)27-28-45-47-30-29-46(42(4)25-23-24-41(2)3)53(47,6)34-32-48(45)52/h27,41-42,44-48H,7-26,28-40,54H2,1-6H3,(H,55,58)(H,56,60)/t42-,44+,45+,46-,47+,48+,52+,53-/m1/s1
• InChIKey: FCJJOKNJIYBHDF-GXAICBMGSA-N
• XLogP: 12.68
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.37
LogP ≤ 5	12.68
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]-tridecanoylamino]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]-tridecanoylamino]hexyl]carbamate (CID 54762663) 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]-tridecanoylamino]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]-tridecanoylamino]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]-tridecanoylamino]hexyl]carbamate is CCCCCCCCCCCCC(=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]-tridecanoylamino]hexyl]carbamate?

The InChIKey is FCJJOKNJIYBHDF-GXAICBMGSA-N. The full InChI is InChI=1S/C53H96N4O4/c1-7-8-9-10-11-12-13-14-15-18-26-50(59)57(40-49(58)55-36-21-19-35-54)38-22-17-16-20-37-56-51(60)61-44-31-33-52(5)43(39-44)27-28-45-47-30-29-46(42(4)25-23-24-41(2)3)53(47,6)34-32-48(45)52/h27,41-42,44-48H,7-26,28-40,54H2,1-6H3,(H,55,58)(H,56,60)/t42-,44+,45+,46-,47+,48+,52+,53-/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]-tridecanoylamino]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]-tridecanoylamino]hexyl]carbamate has a molecular weight of 853.37 g/mol, XLogP of 12.68, 30 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]-tridecanoylamino]hexyl]carbamate is sourced from PubChem (CID 54762663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).