(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

C30H45NO8 — CID 71004284

About (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol (PubChem CID 71004284) has the molecular formula C30H45NO8 and a molecular weight of 547.69 g/mol. Its IUPAC name is (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol.

Molecular Properties

• Compound Name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
• PubChem CID: 71004284
• Molecular Formula: C30H45NO8
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.31
• IUPAC Name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
• SMILES: COCCOCCOCCOCCOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
• InChI: InChI=1S/C30H45NO8/c1-34-11-12-35-13-14-36-15-16-37-17-18-38-24-6-5-22-19-25-30(33)8-7-23(32)28-29(30,26(22)27(24)39-28)9-10-31(25)20-21-3-2-4-21/h5-6,21,23,25,28,32-33H,2-4,7-20H2,1H3/t23-,25+,28-,29-,30+/m0/s1
• InChIKey: JBBVWSAPBWPPAJ-OIRZSGMBSA-N
• XLogP: 2.08
• TPSA: 99.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?

The IUPAC name of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol (CID 71004284) is (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol.

What is the SMILES notation for (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?

The canonical SMILES for (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol is COCCOCCOCCOCCOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.

What is the InChIKey of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?

The InChIKey is JBBVWSAPBWPPAJ-OIRZSGMBSA-N. The full InChI is InChI=1S/C30H45NO8/c1-34-11-12-35-13-14-36-15-16-37-17-18-38-24-6-5-22-19-25-30(33)8-7-23(32)28-29(30,26(22)27(24)39-28)9-10-31(25)20-21-3-2-4-21/h5-6,21,23,25,28,32-33H,2-4,7-20H2,1H3/t23-,25+,28-,29-,30+/m0/s1.

What are the key properties of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol has a molecular weight of 547.69 g/mol, XLogP of 2.08, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol is sourced from PubChem (CID 71004284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).