[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate

C39H33NO9S — CID 145042715

IUPAC[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate
SMILESCOc1cc2c(cc1OC(=O)c1ccccc1)C1C(OC(=O)c3ccccc3)c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C39H33NO9S/c1-45-32-19-18-29-31(36(32)49-50(43,44)28-16-10-5-11-17-28)24-40-21-20-27-22-33(46-2)34(47-38(41)25-12-6-3-7-13-25)23-30(27)35(40)37(29)48-39(42)26-14-8-4-9-15-26/h3-19,22-23,35,37H,20-21,24H2,1-2H3
InChIKeyNXHDYFRVQYMDAL-UHFFFAOYSA-N
MW691.76 g/mol
LogP6.70
Rot. Bonds9

About [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate

[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate (PubChem CID 145042715) has the molecular formula C39H33NO9S and a molecular weight of 691.76 g/mol. Its IUPAC name is [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate.

Molecular Properties

Compound Name[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate
PubChem CID145042715
Molecular FormulaC39H33NO9S
Molecular Weight691.76 g/mol
Exact Mass691.19
IUPAC Name[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate
SMILESCOc1cc2c(cc1OC(=O)c1ccccc1)C1C(OC(=O)c3ccccc3)c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C39H33NO9S/c1-45-32-19-18-29-31(36(32)49-50(43,44)28-16-10-5-11-17-28)24-40-21-20-27-22-33(46-2)34(47-38(41)25-12-6-3-7-13-25)23-30(27)35(40)37(29)48-39(42)26-14-8-4-9-15-26/h3-19,22-23,35,37H,20-21,24H2,1-2H3
InChIKeyNXHDYFRVQYMDAL-UHFFFAOYSA-N
XLogP6.70
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate?
The IUPAC name of [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate (CID 145042715) is [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate.
What is the SMILES notation for [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate?
The canonical SMILES for [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate is COc1cc2c(cc1OC(=O)c1ccccc1)C1C(OC(=O)c3ccccc3)c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2.
What is the InChIKey of [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate?
The InChIKey is NXHDYFRVQYMDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO9S/c1-45-32-19-18-29-31(36(32)49-50(43,44)28-16-10-5-11-17-28)24-40-21-20-27-22-33(46-2)34(47-38(41)25-12-6-3-7-13-25)23-30(27)35(40)37(29)48-39(42)26-14-8-4-9-15-26/h3-19,22-23,35,37H,20-21,24H2,1-2H3.
What are the key properties of [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate?
[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate has a molecular weight of 691.76 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate is sourced from PubChem (CID 145042715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).