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2′,7-Diacetyltaxol

CAT: 0013-GTR19272804-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19272804-01Size:10 mg
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Description
2′,7-Diacetyltaxol is a biologically active compound that can be utilized for life science research applications.
CAS Number
81924-74-5
Smiles
O (C (C) =O) [C@]12[C@@]3 ([C@@] (C) ([C@@H] (OC (C) =O) C[C@]1 (OC2) [H]) C (=O) [C@H] (OC (C) =O) C=4C (C) (C) [C@] (O) ([C@H]3OC (=O) C5=CC=CC=C5) C[C@H] (OC ([C@@H] ([C@@H] (NC (=O) C6=CC=CC=C6) C7=CC=CC=C7) OC (C) =O) =O) C4C) [H]
Molecular Formula
C51H55NO16
Molecular Weight
937.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Acetyltaxol, 2',7-bis-(RG)

2',7-Diacetyltaxol has been reported in Taxus brevifolia with data available.

CAS Number81924-74-5
PubChem CID44593344
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC51H55NO16
Molecular Weight938.0
XLogP3.6
Topological Polar Surface Area233
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count68
Formal Charge0
Complexity2030
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)OC(=O)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C51H55NO16/c1-27-35(66-47(60)41(65-30(4)55)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,43(57)40(64-29(3)54)38(27)48(51,6)7)36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56/h9-23,35-37,39-42,44,61H,24-26H2,1-8H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,44-,49+,50-,51+/m0/s1
InChIKey
WQUSBTYBTBXULJ-YUHJQDCISA-N
Chemical Structure
2D Structure
2D structure of Acetyltaxol, 2',7-bis-(RG)
CAS: 81924-74-5
CID: 44593344
Formula: C51H55NO16
MW: 938.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight938.0
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass937.35208467
Monoisotopic Mass937.35208467
Topological Polar Surface Area233 Ų
Heavy Atom Count68
Formal Charge0
Complexity2030
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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