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6Alpha-Hydroxy Paclitaxel (~90%)

CAT: 0572-TRC-H948890-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H948890-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
153212-75-0
Hazard Statement
Causes serious eye damage
Purity
>95% (HPLC)
Smiles
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](O)[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
Molecular Formula
C47 H51 N O15
Molecular Weight
869.91
InChI
InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36?,37-,39+,40-,45-,46+,47+/m0/s1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,3S,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-

6-hydroxypaclitaxel is a taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has a role as an antineoplastic agent. It is a taxane diterpenoid and a tetracyclic diterpenoid. It is functionally related to a paclitaxel.

CAS Number153212-75-0
PubChem CID10056458
IUPAC Name[(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC47H51NO15
Molecular Weight869.9
XLogP1.5
Topological Polar Surface Area242
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count63
Formal Charge0
Complexity1830
SMILES
CC1=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)[C@@]7(CO[C@@H]7[C@H]([C@@H]3O)O)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1
InChIKey
NDCWHEDPSFRTDA-FJMWQILYSA-N
Chemical Structure
2D Structure
2D structure of Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,3S,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-
CAS: 153212-75-0
CID: 10056458
Formula: C47H51NO15
MW: 869.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight869.9
XLogP31.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass869.32586992
Monoisotopic Mass869.32586992
Topological Polar Surface Area242 Ų
Heavy Atom Count63
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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