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10-Deacetyltaxol C

CAT: 0013-GTR19153180-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153180-01Size:5 mg
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Description
10-Deacetyltaxol C (also known as 10-DEACETYLTAXAYUNNANINE A, 10-Deacetyltaxol-C, 10-deacetyl taxol C; CAS number: 154677-95-9) is a compound with a molecular weight of 805.91 Da and a purity of ≥97%.
CAS Number
154677-95-9
Product Name Alternative
10-DEACETYLTAXAYUNNANINE A, 10-Deacetyltaxol-C, 10-deacetyl taxol C
Purity
≥97%
Solubility
Soluble in methanol, ethanol and DMSO.
Smiles
CCCCCC (=O) N[C@H] ([C@H] (C (=O) O[C@H]1C[C@@]2 (O) [C@@H] (OC (=O) c3ccccc3) [C@@H]3[C@@]4 (CO[C@@H]4C[C@@H] ([C@]3 (C (=O) [C@@H] (C (=C1C) C2 (C) C) O) C) O) OC (=O) C) O) c1ccccc1
Molecular Formula
C44H55NO13
Molecular Weight
805.91
Storage Conditions
Storage Temp: -20°C
Notes
For research use only.
Applications Notes
White powder

Chemical Information

10-Deacetyltaxol C

10-Deacetyltaxayunnanine A has been reported in Taxus cuspidata, Taxus baccata, and Taxus wallichiana with data available.

CAS Number154677-95-9
PubChem CID9875716
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-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 FormulaC44H55NO13
Molecular Weight805.9
XLogP2.2
Topological Polar Surface Area215
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count58
Formal Charge0
Complexity1620
SMILES
CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C44H55NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33-36,38,47,49-50,54H,7-8,11,20-23H2,1-6H3,(H,45,48)/t28-,29-,30+,33-,34+,35+,36-,38-,42+,43-,44+/m0/s1
InChIKey
OUZGCGZMZBOCBH-MNLIZOKASA-N
Chemical Structure
2D Structure
2D structure of 10-Deacetyltaxol C
CAS: 154677-95-9
CID: 9875716
Formula: C44H55NO13
MW: 805.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight805.9
XLogP32.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass805.36734081
Monoisotopic Mass805.36734081
Topological Polar Surface Area215 Ų
Heavy Atom Count58
Formal Charge0
Complexity1620
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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