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CHEBI:63859 - 6-hydroxypaclitaxel

ChEBI IDCHEBI:63859
ChEBI Name6-hydroxypaclitaxel
Stars
DefinitionA taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6α-position.
Last Modified7 February 2012
SubmitterSteve
DownloadsMolfile
FormulaC47H51NO15
Net Charge0
Average Mass869.917
Monoisotopic Mass869.32587
SMILES[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)[C@H](O)[C@H]1OC[C@]12OC(C)=O)C3(C)C
InChIInChI=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
InChIKeyNDCWHEDPSFRTDA-FJMWQILYSA-N
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
6-hydroxypaclitaxel (CHEBI:63859) has functional parent paclitaxel (CHEBI:45863)
6-hydroxypaclitaxel (CHEBI:63859) has role antineoplastic agent (CHEBI:35610)
6-hydroxypaclitaxel (CHEBI:63859) is a taxane diterpenoid (CHEBI:50367)
6-hydroxypaclitaxel (CHEBI:63859) is a tetracyclic diterpenoid (CHEBI:52557)
IUPAC Name 
(2α,5β,6α,7β,10β,13α)-4,10-diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,6,7-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Synonyms  Source
6-hydroxytaxolChEBI
6α-hydroxypaclitaxelChEBI
6α-hydroxytaxolChEBI
Registry NumbersSources
Reaxys:8105272Reaxys
CAS:153212-75-0ChemIDplus