(4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C33H44N2O3 — CID 118203288

About (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 118203288) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

• Compound Name: (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
• PubChem CID: 118203288
• Molecular Formula: C33H44N2O3
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.34
• IUPAC Name: (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
• SMILES: CC[C@]12C[C@@H](CN(C)Cc3ccccc3)[C@@](C)(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
• InChI: InChI=1S/C33H44N2O3/c1-5-32-18-25(21-34(3)19-22-9-7-6-8-10-22)31(2,37-4)30-33(32)15-16-35(20-23-11-12-23)27(32)17-24-13-14-26(36)29(38-30)28(24)33/h6-10,13-14,23,25,27,30,36H,5,11-12,15-21H2,1-4H3/t25-,27+,30-,31+,32+,33-/m0/s1
• InChIKey: RBDABQWAVBCBEK-FQURDKNSSA-N
• XLogP: 5.38
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The IUPAC name of (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 118203288) is (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

What is the SMILES notation for (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The canonical SMILES for (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CC[C@]12C[C@@H](CN(C)Cc3ccccc3)[C@@](C)(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.

What is the InChIKey of (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The InChIKey is RBDABQWAVBCBEK-FQURDKNSSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-5-32-18-25(21-34(3)19-22-9-7-6-8-10-22)31(2,37-4)30-33(32)15-16-35(20-23-11-12-23)27(32)17-24-13-14-26(36)29(38-30)28(24)33/h6-10,13-14,23,25,27,30,36H,5,11-12,15-21H2,1-4H3/t25-,27+,30-,31+,32+,33-/m0/s1.

What are the key properties of (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

(4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 516.73 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 118203288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).