[9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate

C43H57NO7S — CID 145042650

IUPAC[9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc2c(cc1OC)CCN1Cc3c(ccc(OC)c3OS(=O)c3ccccc3)C(O)C21
InChIInChI=1S/C43H57NO7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-40(45)50-39-30-35-32(29-38(39)49-3)27-28-44-31-36-34(42(46)41(35)44)25-26-37(48-2)43(36)51-52(47)33-22-19-18-20-23-33/h11-12,18-20,22-23,25-26,29-30,41-42,46H,4-10,13-17,21,24,27-28,31H2,1-3H3/b12-11+
InChIKeyNIRBMGNNHBGWBT-VAWYXSNFSA-N
MW732.00 g/mol
LogP9.89
Rot. Bonds21

About [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate

[9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate (PubChem CID 145042650) has the molecular formula C43H57NO7S and a molecular weight of 732.00 g/mol. Its IUPAC name is [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate
PubChem CID145042650
Molecular FormulaC43H57NO7S
Molecular Weight732.00 g/mol
Exact Mass731.39
IUPAC Name[9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc2c(cc1OC)CCN1Cc3c(ccc(OC)c3OS(=O)c3ccccc3)C(O)C21
InChIInChI=1S/C43H57NO7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-40(45)50-39-30-35-32(29-38(39)49-3)27-28-44-31-36-34(42(46)41(35)44)25-26-37(48-2)43(36)51-52(47)33-22-19-18-20-23-33/h11-12,18-20,22-23,25-26,29-30,41-42,46H,4-10,13-17,21,24,27-28,31H2,1-3H3/b12-11+
InChIKeyNIRBMGNNHBGWBT-VAWYXSNFSA-N
XLogP9.89
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.00
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 156719421
(3-hydroxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 123274702
(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 10738745
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) hexanoate
CID 71508817
(2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate
CID 10370715
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate
CID 45117763
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(2-methoxyphenyl) octanoate
CID 68908014

Frequently Asked Questions

What is the IUPAC name of [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate?
The IUPAC name of [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate (CID 145042650) is [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate?
The canonical SMILES for [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc2c(cc1OC)CCN1Cc3c(ccc(OC)c3OS(=O)c3ccccc3)C(O)C21.
What is the InChIKey of [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate?
The InChIKey is NIRBMGNNHBGWBT-VAWYXSNFSA-N. The full InChI is InChI=1S/C43H57NO7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-40(45)50-39-30-35-32(29-38(39)49-3)27-28-44-31-36-34(42(46)41(35)44)25-26-37(48-2)43(36)51-52(47)33-22-19-18-20-23-33/h11-12,18-20,22-23,25-26,29-30,41-42,46H,4-10,13-17,21,24,27-28,31H2,1-3H3/b12-11+.
What are the key properties of [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate?
[9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate has a molecular weight of 732.00 g/mol, XLogP of 9.89, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(benzenesulfinyloxy)-13-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 145042650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).