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Euphorbia factor L7a

CAT: 1407-AB2747Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB2747Size:20 mg
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CAS Number
93550-94-8
Purity
98% (HPLC)
Molecular Formula
C33H40O7
Molecular Weight
548.666

Chemical Information

CID 74962706
CAS Number93550-94-8
PubChem CID74962706
IUPAC Name[1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 3-phenylprop-2-enoate
Molecular FormulaC33H40O7
Molecular Weight548.7
XLogP5.7
Topological Polar Surface Area96
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity1110
SMILES
CC1CC2(C(C1OC(=O)C=CC3=CC=CC=C3)C=C(CCC4C(C4(C)C)C=C(C2=O)C)COC(=O)C)OC(=O)C
InChI
InChI=1S/C33H40O7/c1-20-16-27-26(32(27,5)6)14-12-25(19-38-22(3)34)17-28-30(21(2)18-33(28,31(20)37)40-23(4)35)39-29(36)15-13-24-10-8-7-9-11-24/h7-11,13,15-17,21,26-28,30H,12,14,18-19H2,1-6H3
InChIKey
NMTNFTPLDSEWKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 74962706
CAS: 93550-94-8
CID: 74962706
Formula: C33H40O7
MW: 548.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.7
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass548.27740361
Monoisotopic Mass548.27740361
Topological Polar Surface Area96 Ų
Heavy Atom Count40
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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