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Paclitaxel Side Chain Acid

CAT: 1299-RM-P812530-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P812530-01Size:10 mg
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CAS Number
949023-16-9
Synonyms
(4S,5R) -3-benzoyl-2- (4-methoxyphenyl) -4-phenyloxazolidine-5-carboxylic acid
Molecular Formula
C24H21NO5
Molecular Weight
403.43
Target Alternative Name
Paclitaxel
Product Name Synonym
(4S,5R) -3-benzoyl-2- (4-methoxyphenyl) -4-phenyloxazolidine-5-carboxylic acid

Chemical Information

3-Benzoyl-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid, (4S,5R)-
CAS Number949023-16-9
PubChem CID11047726
IUPAC Name(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
Molecular FormulaC24H21NO5
Molecular Weight403.4
XLogP3.8
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity590
SMILES
COC1=CC=C(C=C1)C2N([C@H]([C@@H](O2)C(=O)O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H21NO5/c1-29-19-14-12-18(13-15-19)23-25(22(26)17-10-6-3-7-11-17)20(21(30-23)24(27)28)16-8-4-2-5-9-16/h2-15,20-21,23H,1H3,(H,27,28)/t20-,21+,23?/m0/s1
InChIKey
RDVJYGYJBUIIOE-ZOAFEQKISA-N
Chemical Structure
2D Structure
2D structure of 3-Benzoyl-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid, (4S,5R)-
CAS: 949023-16-9
CID: 11047726
Formula: C24H21NO5
MW: 403.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass403.14197277
Monoisotopic Mass403.14197277
Topological Polar Surface Area76.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity590
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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