[(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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate

C50H90N4O4 — CID 54762933

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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate (PubChem CID 54762933) has the molecular formula C50H90N4O4 and a molecular weight of 811.29 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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate
• PubChem CID: 54762933
• Molecular Formula: C50H90N4O4
• Molecular Weight: 811.29 g/mol
• Exact Mass: 810.70
• 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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate
• SMILES: CCCCCCCCCCC(=O)NCCCN(CC(=O)NCCCCCCN)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/C50H90N4O4/c1-7-8-9-10-11-12-13-16-23-46(55)52-34-20-35-54(37-47(56)53-33-18-15-14-17-32-51)48(57)58-41-28-30-49(5)40(36-41)24-25-42-44-27-26-43(39(4)22-19-21-38(2)3)50(44,6)31-29-45(42)49/h24,38-39,41-45H,7-23,25-37,51H2,1-6H3,(H,52,55)(H,53,56)/t39-,41+,42+,43-,44+,45+,49+,50-/m1/s1
• InChIKey: UZRBAYRXYCFMGB-RZDNMAJUSA-N
• XLogP: 11.51
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.29
LogP ≤ 5	11.51
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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate (CID 54762933) 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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate is CCCCCCCCCCC(=O)NCCCN(CC(=O)NCCCCCCN)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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate?

The InChIKey is UZRBAYRXYCFMGB-RZDNMAJUSA-N. The full InChI is InChI=1S/C50H90N4O4/c1-7-8-9-10-11-12-13-16-23-46(55)52-34-20-35-54(37-47(56)53-33-18-15-14-17-32-51)48(57)58-41-28-30-49(5)40(36-41)24-25-42-44-27-26-43(39(4)22-19-21-38(2)3)50(44,6)31-29-45(42)49/h24,38-39,41-45H,7-23,25-37,51H2,1-6H3,(H,52,55)(H,53,56)/t39-,41+,42+,43-,44+,45+,49+,50-/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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate has a molecular weight of 811.29 g/mol, XLogP of 11.51, 27 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-(6-aminohexylamino)-2-oxoethyl]-N-[3-(undecanoylamino)propyl]carbamate is sourced from PubChem (CID 54762933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).