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Baccatin IX

CAT: 0931-TN3475Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN3475Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1623410-12-7
Target
Others
Related Pathways
Others
Bioactivity
Baccatin IX is a natural product from Taxus yunnanensis.
Smiles
[H][C@@]12C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C4=C(C)[C@@H](O)[C@H](O)[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C |c:14|
Molecular Formula
C31H40O12
Molecular Weight
604.649
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Baccatin IX
CAS Number1623410-12-7
PubChem CID137796404
IUPAC Name(4,12-diacetyloxy-1,9,11,15,16-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
Molecular FormulaC31H40O12
Molecular Weight604.6
XLogP-0.4
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity1190
SMILES
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1O)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C
InChI
InChI=1S/C31H40O12/c1-14-20-22(41-15(2)32)25(37)29(6)18(34)12-19-30(13-40-19,43-16(3)33)23(29)26(42-27(38)17-10-8-7-9-11-17)31(39,28(20,4)5)24(36)21(14)35/h7-11,18-19,21-26,34-37,39H,12-13H2,1-6H3
InChIKey
YFNJMSUUYCXOBD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Baccatin IX
CAS: 1623410-12-7
CID: 137796404
Formula: C31H40O12
MW: 604.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.6
XLogP3-0.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass604.25197671
Monoisotopic Mass604.25197671
Topological Polar Surface Area189 Ų
Heavy Atom Count43
Formal Charge0
Complexity1190
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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