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7β-Acetoxytaxuspine C

CAT: 0926-GKA34791-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-GKA34791-01Size:5 mg
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CAS Number
256347-91-8
Smiles
CC1C (=O) CC2C (C34C1 (C2 (C) C) C (C (C3 (C (CC (C4=C) OC (=O) C=CC5=CC=CC=C5) OC (=O) C) C) OC (=O) C) OC (=O) C) OC (=O) C
Molecular Formula
C37H44O11
Molecular Weight
664.7 g/mol
Controlled
No

Chemical Information

7beta-Acetoxytaxuspine C
CAS Number256347-91-8
PubChem CID10032362
IUPAC Name[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,3,5,10-tetraacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
Molecular FormulaC37H44O11
Molecular Weight664.7
XLogP4.3
Topological Polar Surface Area149
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count48
Formal Charge0
Complexity1440
SMILES
C[C@@H]1C(=O)C[C@H]2[C@H]([C@@]34[C@@]1(C2(C)C)[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H44O11/c1-19-27(42)17-26-31(45-22(4)39)37-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)35(37,9)32(46-23(5)40)33(47-24(6)41)36(19,37)34(26,7)8/h10-16,19,26,28-29,31-33H,2,17-18H2,1,3-9H3/b16-15+/t19-,26+,28+,29+,31-,32+,33+,35+,36-,37-/m1/s1
InChIKey
UJXWMCIQXDTSTA-CEHNVHRWSA-N
Chemical Structure
2D Structure
2D structure of 7beta-Acetoxytaxuspine C
CAS: 256347-91-8
CID: 10032362
Formula: C37H44O11
MW: 664.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight664.7
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass664.28836222
Monoisotopic Mass664.28836222
Topological Polar Surface Area149 Ų
Heavy Atom Count48
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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