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Kansuinine E

CAT: 0926-XBB94584-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XBB94584-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
672945-84-5
Smiles
CC (C) C1=CC (=NC=N1) NC
Molecular Formula
C41H47NO14
Molecular Weight
777.80 g/mol
Controlled
No

Chemical Information

Kansuinin E

Kansuinin E has been reported in Euphorbia kansui with data available.

CAS Number672945-84-5
PubChem CID11479787
IUPAC Name[(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-9-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate
Molecular FormulaC41H47NO14
Molecular Weight777.8
XLogP4.3
Topological Polar Surface Area200
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count56
Formal Charge0
Complexity1570
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C41H47NO14/c1-20-18-41(56-26(7)46)29(30(20)50-23(4)43)31(51-24(5)44)21(2)32(52-25(6)45)34(54-38(48)27-14-11-10-12-15-27)37(55-39(49)28-16-13-17-42-19-28)40(8,9)36-33(53-36)22(3)35(41)47/h10-17,19-20,22,29-34,36-37H,2,18H2,1,3-9H3/t20-,22+,29+,30-,31-,32-,33+,34+,36-,37+,41+/m0/s1
InChIKey
ILKUUGNKCOAKED-DUCZBVBTSA-N
Chemical Structure
2D Structure
2D structure of Kansuinin E
CAS: 672945-84-5
CID: 11479787
Formula: C41H47NO14
MW: 777.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight777.8
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass777.29965517
Monoisotopic Mass777.29965517
Topological Polar Surface Area200 Ų
Heavy Atom Count56
Formal Charge0
Complexity1570
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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