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Kansuinine B

CAT: 0127-BUP01691-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
57685-46-8
Purity
=98%
Smiles
[H][C@@]12O[C@@]1([H])C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)c1ccccc1)C(=C)[C@H](OC(=O)c1ccccc1)[C@@]1([H])[C@@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@]1(OC(C)=O)C(=O)[C@H]2C

Chemical Information

Kansuinin B

Kansuinin B is an organooxygen compound. It is functionally related to a tetracarboxylic acid.

CAS Number57685-46-8
PubChem CID44575957
IUPAC Name[(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
Molecular FormulaC38H42O14
Molecular Weight722.7
XLogP2.1
Topological Polar Surface Area213
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Heavy Atom Count52
Formal Charge0
Complexity1460
SMILES
C[C@H]1[C@@H]2[C@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
InChI
InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28+,31+,32-,35-,37-,38+/m0/s1
InChIKey
JFOILMZFESGPDU-AOFCAHJOSA-N
Chemical Structure
2D Structure
2D structure of Kansuinin B
CAS: 57685-46-8
CID: 44575957
Formula: C38H42O14
MW: 722.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight722.7
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Exact Mass722.25745601
Monoisotopic Mass722.25745601
Topological Polar Surface Area213 Ų
Heavy Atom Count52
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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