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10-Deacetylbaccatin-III

CAT: 1568-C08539-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:1568-C08539-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
32981-86-5
Synonyms
10-DB III
SKU
C08539-5mg
Target
Antineoplastic and Immunosuppressive Antibiotics
Applications
Others
Smiles
CC1=C2C (C (=O) C3 (C (CC4C (C3C (C (C2 (C) C) (CC1O) O) OC (=O) C5=CC=CC=C5) (CO4) OC (=O) C) O) C) O
Molecular Formula
C29H36O10
Additionnal Information
10-Deacetylbaccatin-III (10-DB III) is an antineoplastic agent and an anti-cancer intermediate.
Storage Conditions
2 years -80 in solvent

Chemical Information

10-deacetylbaccatin III

10-deacetylbaccatin III is a secondary alpha-hydroxy ketone and a tetracyclic diterpenoid. It is functionally related to a baccatin III.

CAS Number32981-86-5
PubChem CID154272
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC29H36O10
Molecular Weight544.6
XLogP0.6
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity1090
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
InChIKey
YWLXLRUDGLRYDR-ZHPRIASZSA-N
Chemical Structure
2D Structure
2D structure of 10-deacetylbaccatin III
CAS: 32981-86-5
CID: 154272
Formula: C29H36O10
MW: 544.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.6
XLogP30.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass544.23084734
Monoisotopic Mass544.23084734
Topological Polar Surface Area160 Ų
Heavy Atom Count39
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
60011010-Deacetylbaccatin III
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37107210-Deacetylbaccatin III discontinued
A11631-10010-Deacetylbaccatin III 100mg
A11631-20010-Deacetylbaccatin III 200mg
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A11631-50010-Deacetylbaccatin III 500mg
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HY-N12004-0119-Hydroxy-10-deacetylbaccatin III
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