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Euphorbia factor L9

CAT: 0926-EFA39328-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-EFA39328-01Size:10 mg
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CAS Number
129393-28-8
Smiles
C1=CC (=CC=C1C2=CC (=C (C=C2) C#N) O) F
Molecular Formula
C37H41NO9
Molecular Weight
643.70 g/mol
Controlled
No

Chemical Information

CID 102004672

Euphorbia factor L9 has been reported in Euphorbia lathyris with data available.

CAS Number129393-28-8
PubChem CID102004672
IUPAC Name[(1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate
Molecular FormulaC37H41NO9
Molecular Weight643.7
XLogP5.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity1310
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)[C@@H](C[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)OC(=O)C5=CN=CC=C5)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H41NO9/c1-20-16-27-28(36(27,6)7)17-29(45-35(43)26-14-11-15-38-19-26)22(3)32(44-23(4)39)30-31(46-34(42)25-12-9-8-10-13-25)21(2)18-37(30,33(20)41)47-24(5)40/h8-16,19,21,27-32H,3,17-18H2,1-2,4-7H3/b20-16-/t21-,27+,28-,29+,30+,31-,32-,37+/m0/s1
InChIKey
KJVZJVTXTSJYTG-DHTCIELZSA-N
Chemical Structure
2D Structure
2D structure of CID 102004672
CAS: 129393-28-8
CID: 102004672
Formula: C37H41NO9
MW: 643.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.7
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass643.27813189
Monoisotopic Mass643.27813189
Topological Polar Surface Area135 Ų
Heavy Atom Count47
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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