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N-Debenzoyl-N-hexanoylpaclitaxel

CAT: 0926-ID26723-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ID26723-01Size:25 mg
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CAS Number
153415-45-3
Synonyms
Paclitaxel impurity C; (-) -Taxuyunnanine; Taxol C;7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete benzenepropanoic acid derivative
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) OC (=O) C) C) OC (=O) C6=CC=CC=C6) O) O
Molecular Formula
C46H57NO14
Molecular Weight
847.94 g/mol
Controlled
No

Chemical Information

Taxol C

taxuyunnanine A has been reported in Taxus cuspidata, Corylus avellana, and other organisms with data available.

CAS Number153415-45-3
PubChem CID9962663
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC46H57NO14
Molecular Weight847.9
XLogP2.7
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count61
Formal Charge0
Complexity1730
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)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9,12,21-24H2,1-7H3,(H,47,51)/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/m0/s1
InChIKey
BEHTXUBGUDGCNQ-IEAAAIHOSA-N
Chemical Structure
2D Structure
2D structure of Taxol C
CAS: 153415-45-3
CID: 9962663
Formula: C46H57NO14
MW: 847.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight847.9
XLogP32.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass847.37790549
Monoisotopic Mass847.37790549
Topological Polar Surface Area221 Ų
Heavy Atom Count61
Formal Charge0
Complexity1730
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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