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Cuspidatin C

CAT: 0926-TAA45746-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-TAA45746-01Size:10 mg
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CAS Number
18457-46-0
Smiles
CC1=C2C (C (C3 (C (CC (C2 (C) C) CC1OC (=O) C) C (=C) C (CC3OC (=O) C) OC (=O) C=CC4=CC=CC=C4) C) OC (=O) C) OC (=O) C
Molecular Formula
C37H46O10
Molecular Weight
650.8 g/mol
Controlled
No

Chemical Information

Cuspidatin C

Cuspidatin C has been reported in Taxus cuspidata, Taxus brevifolia, and Taxus wallichiana var. wallichiana with data available.

CAS Number18457-46-0
PubChem CID5459164
IUPAC Name(7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
Molecular FormulaC37H46O10
Molecular Weight650.8
XLogP4.9
Topological Polar Surface Area132
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count47
Formal Charge0
Complexity1330
SMILES
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+
InChIKey
MIJTXBNFQDJTPL-FOCLMDBBSA-N
Chemical Structure
2D Structure
2D structure of Cuspidatin C
CAS: 18457-46-0
CID: 5459164
Formula: C37H46O10
MW: 650.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.8
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass650.30909766
Monoisotopic Mass650.30909766
Topological Polar Surface Area132 Ų
Heavy Atom Count47
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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