[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate

C41H64N4O10 — CID 121338139

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate (PubChem CID 121338139) has the molecular formula C41H64N4O10 and a molecular weight of 772.98 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate
• PubChem CID: 121338139
• Molecular Formula: C41H64N4O10
• Molecular Weight: 772.98 g/mol
• Exact Mass: 772.46
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate
• SMILES: COCCOCCOCCOCCCCC(=O)NCCCCN(CCCCN)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C41H64N4O10/c1-50-22-23-52-26-27-53-25-24-51-21-7-2-8-35(47)43-17-4-6-19-44(18-5-3-16-42)39(48)54-33-12-11-31-28-34-41(49)14-13-32(46)38-40(41,36(31)37(33)55-38)15-20-45(34)29-30-9-10-30/h11-12,30,34,38,49H,2-10,13-29,42H2,1H3,(H,43,47)/t34-,38+,40+,41-/m1/s1
• InChIKey: TUNUBOUUXQJXOK-KBHUGRNCSA-N
• XLogP: 3.12
• TPSA: 171.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.98
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate (CID 121338139) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate is COCCOCCOCCOCCCCC(=O)NCCCCN(CCCCN)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate?

The InChIKey is TUNUBOUUXQJXOK-KBHUGRNCSA-N. The full InChI is InChI=1S/C41H64N4O10/c1-50-22-23-52-26-27-53-25-24-51-21-7-2-8-35(47)43-17-4-6-19-44(18-5-3-16-42)39(48)54-33-12-11-31-28-34-41(49)14-13-32(46)38-40(41,36(31)37(33)55-38)15-20-45(34)29-30-9-10-30/h11-12,30,34,38,49H,2-10,13-29,42H2,1H3,(H,43,47)/t34-,38+,40+,41-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate has a molecular weight of 772.98 g/mol, XLogP of 3.12, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate is sourced from PubChem (CID 121338139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).