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Baccatin VIII

CAT: 0804-HY-133236Size: 1 EachDry Ice: NoHazardous: No
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Description
Baccatin VIII is a Diterpenoids product that can be isolated from the twigs and leaves of Taxus yunnanensis.[1].
CAS Number
1623410-10-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/baccatin-viii.html
Smiles
CC(O[C@]12[C@@]3([H])[C@@H]([C@]4(C(C)(C([C@H]([C@@H]([C@@]3([C@H](C[C@@]1([H])OC2)O)C)O)OC(C)=O)=C([C@H]([C@@H]4O)OC(C)=O)C)C)O)OC(C5=CC=CC=C5)=O)=O
Molecular Formula
C33H42O13
Molecular Weight
646.68
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Baccatin VIII
CAS Number1623410-10-5
PubChem CID137796403
IUPAC Name(4,12,15-triacetyloxy-1,9,11,16-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
Molecular FormulaC33H42O13
Molecular Weight646.7
XLogP0.1
Topological Polar Surface Area195
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1300
SMILES
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1OC(=O)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C
InChI
InChI=1S/C33H42O13/c1-15-22-24(44-17(3)35)26(38)31(7)20(37)13-21-32(14-42-21,46-18(4)36)25(31)28(45-29(40)19-11-9-8-10-12-19)33(41,30(22,5)6)27(39)23(15)43-16(2)34/h8-12,20-21,23-28,37-39,41H,13-14H2,1-7H3
InChIKey
SMMKFLQKTRZJCF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Baccatin VIII
CAS: 1623410-10-5
CID: 137796403
Formula: C33H42O13
MW: 646.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.7
XLogP30.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass646.26254139
Monoisotopic Mass646.26254139
Topological Polar Surface Area195 Ų
Heavy Atom Count46
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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