N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide

C47H61N7O12 — CID 118150852

About N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide

N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide (PubChem CID 118150852) has the molecular formula C47H61N7O12 and a molecular weight of 916.04 g/mol. Its IUPAC name is N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide
• PubChem CID: 118150852
• Molecular Formula: C47H61N7O12
• Molecular Weight: 916.04 g/mol
• Exact Mass: 915.44
• IUPAC Name: N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCCOCCn2cc(COCCOCC(=O)N[C@H]4CC[C@@]6(O)C7Cc8ccc(O)c9c8[C@@]6(CCN7C)[C@H]4O9)nn2)CC[C@@]3(O)C1C5
• InChI: InChI=1S/C47H61N7O12/c1-52-13-11-44-38-27-3-5-32(55)40(38)65-42(44)30(7-9-46(44,59)34(52)21-27)48-36(57)25-63-18-17-61-16-15-54-23-29(50-51-54)24-62-19-20-64-26-37(58)49-31-8-10-47(60)35-22-28-4-6-33(56)41-39(28)45(47,43(31)66-41)12-14-53(35)2/h3-6,23,30-31,34-35,42-43,55-56,59-60H,7-22,24-26H2,1-2H3,(H,48,57)(H,49,58)/t30-,31-,34?,35?,42-,43-,44-,45-,46+,47+/m0/s1
• InChIKey: LQOFVIPBTDCJLT-BWVODFCUSA-N
• XLogP: 0.19
• TPSA: 231.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.04
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

The IUPAC name of N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide (CID 118150852) is N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCCOCCn2cc(COCCOCC(=O)N[C@H]4CC[C@@]6(O)C7Cc8ccc(O)c9c8[C@@]6(CCN7C)[C@H]4O9)nn2)CC[C@@]3(O)C1C5.

What is the InChIKey of N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

The InChIKey is LQOFVIPBTDCJLT-BWVODFCUSA-N. The full InChI is InChI=1S/C47H61N7O12/c1-52-13-11-44-38-27-3-5-32(55)40(38)65-42(44)30(7-9-46(44,59)34(52)21-27)48-36(57)25-63-18-17-61-16-15-54-23-29(50-51-54)24-62-19-20-64-26-37(58)49-31-8-10-47(60)35-22-28-4-6-33(56)41-39(28)45(47,43(31)66-41)12-14-53(35)2/h3-6,23,30-31,34-35,42-43,55-56,59-60H,7-22,24-26H2,1-2H3,(H,48,57)(H,49,58)/t30-,31-,34?,35?,42-,43-,44-,45-,46+,47+/m0/s1.

What are the key properties of N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide?

N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide has a molecular weight of 916.04 g/mol, XLogP of 0.19, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 118150852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).