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Antioquine

CAT: 0931-T25100-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T25100-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
93767-27-2
Target
Others
Related Pathways
Others
Bioactivity
Antioquine is a bisbenzyltetrahydroisoquinoline alkaloid from Pseudoxandra sclerocarpa.
Smiles
[H][C@@]12Cc3ccc(O)c(c3)-c3cc(CC4N(C)CCc5cc(OC)c(O)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC
Molecular Formula
C37H40N2O6
Molecular Weight
608.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antioquine

structure given in first source; bisbenzylisoquinoline alkaloid isolated from Pseudoxandra sclerocarpa

CAS Number93767-27-2
PubChem CID10393931
IUPAC Name(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
Molecular FormulaC37H40N2O6
Molecular Weight608.7
XLogP6.1
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count45
Formal Charge0
Complexity987
SMILES
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
InChI
InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1
InChIKey
MNNXIEANPHEHSB-WDYNHAJCSA-N
Chemical Structure
2D Structure
2D structure of Antioquine
CAS: 93767-27-2
CID: 10393931
Formula: C37H40N2O6
MW: 608.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.7
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass608.28863700
Monoisotopic Mass608.28863700
Topological Polar Surface Area83.9 Ų
Heavy Atom Count45
Formal Charge0
Complexity987
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5774838Antioquine

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