10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

C50H64N2O7 — CID 71452742

About 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (PubChem CID 71452742) has the molecular formula C50H64N2O7 and a molecular weight of 805.07 g/mol. Its IUPAC name is 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.

Molecular Properties

• Compound Name: 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
• PubChem CID: 71452742
• Molecular Formula: C50H64N2O7
• Molecular Weight: 805.07 g/mol
• Exact Mass: 804.47
• IUPAC Name: 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
• SMILES: C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C50H64N2O7/c1-2-26-51-28-25-49-45-35-18-20-41(46(45)59-47(49)40(53)21-23-50(49,56)42(51)30-35)58-44(55)16-8-6-4-3-5-7-15-43(54)57-36-19-17-34-29-39-37-14-9-10-22-48(37,38(34)31-36)24-27-52(39)32-33-12-11-13-33/h2,17-20,31,33,37,39,42,47,56H,1,3-16,21-30,32H2/t37?,39-,42-,47+,48-,49+,50-/m1/s1
• InChIKey: HJZFHFVNSCRUMR-UITDNDJWSA-N
• XLogP: 8.09
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.07
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The IUPAC name of 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (CID 71452742) is 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.

What is the SMILES notation for 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The canonical SMILES for 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The InChIKey is HJZFHFVNSCRUMR-UITDNDJWSA-N. The full InChI is InChI=1S/C50H64N2O7/c1-2-26-51-28-25-49-45-35-18-20-41(46(45)59-47(49)40(53)21-23-50(49,56)42(51)30-35)58-44(55)16-8-6-4-3-5-7-15-43(54)57-36-19-17-34-29-39-37-14-9-10-22-48(37,38(34)31-36)24-27-52(39)32-33-12-11-13-33/h2,17-20,31,33,37,39,42,47,56H,1,3-16,21-30,32H2/t37?,39-,42-,47+,48-,49+,50-/m1/s1.

What are the key properties of 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate has a molecular weight of 805.07 g/mol, XLogP of 8.09, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is sourced from PubChem (CID 71452742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).