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Paclitaxel EP Impurity N

CAT: 1299-RM-P812514-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P812514-01Size:10 mg
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CAS Number
27548-93-2
Synonyms
13-O-de[ (2R,3S) -3- (benzoylamino) -2-hydroxy-3phenylpropanoyl]paclitaxel; (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b (2aH) -diyl diacetate
Molecular Formula
C31H38O11
Molecular Weight
586.63
Target Alternative Name
Paclitaxel
Product Name Synonym
13-O-de[ (2R,3S) -3- (benzoylamino) -2-hydroxy-3phenylpropanoyl]paclitaxel; (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12- (benzoyloxy) -4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b (2aH) -diyl diacetate

Chemical Information

Baccatin Iii

Baccatin III is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a benzoate ester, an acetate ester and a tetracyclic diterpenoid. It derives from a hydride of a taxane.

CAS Number27548-93-2
PubChem CID65366
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC31H38O11
Molecular Weight586.6
XLogP1.2
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1200
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)OC(=O)C
InChI
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey
OVMSOCFBDVBLFW-VHLOTGQHSA-N
Chemical Structure
2D Structure
2D structure of Baccatin Iii
CAS: 27548-93-2
CID: 65366
Formula: C31H38O11
MW: 586.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.6
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass586.24141202
Monoisotopic Mass586.24141202
Topological Polar Surface Area166 Ų
Heavy Atom Count42
Formal Charge0
Complexity1200
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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