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8,8''-Biskoenigine

CAT: 0926-CUA89082-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CUA89082-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
477890-82-7
Smiles
CC1=CC2=C (C3=C1OC (C=C3) (C) C) NC4=C (C (=C (C=C24) OC) O) C5=C6C (=CC (=C5O) OC) C7=C (N6) C8=C (C (=C7) C) OC (C=C8) (C) C
Molecular Formula
C38H36N2O6
Molecular Weight
616.7 g/mol
Controlled
No

Chemical Information

8,8''-Biskoenigine

8,8'-Biskoenigine has been reported in Murraya koenigii with data available.

CAS Number477890-82-7
PubChem CID12967046
IUPAC Name10-(9-hydroxy-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-10-yl)-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-9-ol
Molecular FormulaC38H36N2O6
Molecular Weight616.7
XLogP8.3
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count46
Formal Charge0
Complexity1130
SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C
InChI
InChI=1S/C38H36N2O6/c1-17-13-21-23-15-25(43-7)33(41)27(31(23)39-29(21)19-9-11-37(3,4)45-35(17)19)28-32-24(16-26(44-8)34(28)42)22-14-18(2)36-20(30(22)40-32)10-12-38(5,6)46-36/h9-16,39-42H,1-8H3
InChIKey
DQRAEENKHHFBHV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8,8''-Biskoenigine
CAS: 477890-82-7
CID: 12967046
Formula: C38H36N2O6
MW: 616.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.7
XLogP38.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass616.25733687
Monoisotopic Mass616.25733687
Topological Polar Surface Area109 Ų
Heavy Atom Count46
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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