(2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

C40H47NO4 — CID 166672942

About (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

(2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (PubChem CID 166672942) has the molecular formula C40H47NO4 and a molecular weight of 605.82 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
• PubChem CID: 166672942
• Molecular Formula: C40H47NO4
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.35
• IUPAC Name: (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
• SMILES: C#C[C@@]12C[C@@H]([C@](C)(O)C(C)(C)C)[C@@](C)(OC)[C@H]3Oc4c(OCc5ccccc5)ccc5c4[C@]31CCN(Cc1ccccc1)[C@@H]2C5
• InChI: InChI=1S/C40H47NO4/c1-8-39-24-31(38(6,42)36(2,3)4)37(5,43-7)35-40(39)21-22-41(25-27-15-11-9-12-16-27)32(39)23-29-19-20-30(34(45-35)33(29)40)44-26-28-17-13-10-14-18-28/h1,9-20,31-32,35,42H,21-26H2,2-7H3/t31-,32-,35-,37-,38+,39+,40-/m1/s1
• InChIKey: VYJMWMJOCSCFLE-ODDKRJTQSA-N
• XLogP: 6.94
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The IUPAC name of (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (CID 166672942) is (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.

What is the SMILES notation for (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The canonical SMILES for (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is C#C[C@@]12C[C@@H]([C@](C)(O)C(C)(C)C)[C@@](C)(OC)[C@H]3Oc4c(OCc5ccccc5)ccc5c4[C@]31CCN(Cc1ccccc1)[C@@H]2C5.

What is the InChIKey of (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The InChIKey is VYJMWMJOCSCFLE-ODDKRJTQSA-N. The full InChI is InChI=1S/C40H47NO4/c1-8-39-24-31(38(6,42)36(2,3)4)37(5,43-7)35-40(39)21-22-41(25-27-15-11-9-12-16-27)32(39)23-29-19-20-30(34(45-35)33(29)40)44-26-28-17-13-10-14-18-28/h1,9-20,31-32,35,42H,21-26H2,2-7H3/t31-,32-,35-,37-,38+,39+,40-/m1/s1.

What are the key properties of (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

(2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 605.82 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R,4aS,6S,7R,7aS,12bR)-3-benzyl-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 166672942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).