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10-deacetyl-paclitaxel

CAT: 1568-C17364Size: 25 mgDry Ice: YesHazardous: No
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CAT#:1568-C17364Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78432-77-6
Synonyms
10-DAT, Deacetyl Paclitaxel
SKU
C17364-25mg
Target
Others
Applications
Others
Smiles
CC1=C2C (C (=O) C3 (C (CC4C (C3C (C (C2 (C) C) (CC1OC (=O) C (C (C5=CC=CC=C5) NC (=O) C6=CC=CC=C6) O) O) OC (=O) C7=CC=CC=C7) (CO4) OC (=O) C) O) C) O
Molecular Formula
C45H49NO13
Additionnal Information
10-deacetyl-paclitaxel (10-DAT, Deacetyl Paclitaxel) is a semi-synthetic precursor of Paclitaxel.
Storage Conditions
2 years -80 in solvent

Chemical Information

10-Deacetyltaxol

Deacetyltaxol is a taxane diterpenoid.

CAS Number78432-77-6
PubChem CID155831
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC45H49NO13
Molecular Weight811.9
XLogP1.9
Topological Polar Surface Area215
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count59
Formal Charge0
Complexity1680
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]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey
TYLVGQKNNUHXIP-MHHARFCSSA-N
Chemical Structure
2D Structure
2D structure of 10-Deacetyltaxol
CAS: 78432-77-6
CID: 155831
Formula: C45H49NO13
MW: 811.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight811.9
XLogP31.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass811.32039062
Monoisotopic Mass811.32039062
Topological Polar Surface Area215 Ų
Heavy Atom Count59
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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