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Details

Stereochemistry ABSOLUTE
Molecular Formula C47H51NO15
Molecular Weight 869.9073
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 6.ALPHA.-HYDROXYPACLITAXEL

SMILES

CC1=C2[C@]([H])(C(=O)[C@@]3(C)[C@]([H])([C@@]([H])([C@](C[C@]1([H])OC(=O)[C@@]([H])([C@]([H])(c4ccccc4)N=C(c5ccccc5)O)O)(C2(C)C)O)OC(=O)c6ccccc6)[C@@]7(CO[C@]7([H])[C@]([H])([C@]3([H])O)O)OC(=O)C)OC(=O)C

InChI

InChIKey=NDCWHEDPSFRTDA-FJMWQILYSA-N
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

HIDE SMILES / InChI

Molecular Formula C47H51NO15
Molecular Weight 869.9073
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:34:06 UTC 2021
Edited
by admin
on Sat Jun 26 07:34:06 UTC 2021
Record UNII
P97L07N47V
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
6.ALPHA.-HYDROXYPACLITAXEL
Common Name English
6.ALPHA.-HYDROXYTAXOL
Common Name English
Code System Code Type Description
CAS
153212-75-0
Created by admin on Sat Jun 26 07:34:07 UTC 2021 , Edited by admin on Sat Jun 26 07:34:07 UTC 2021
PRIMARY
FDA UNII
P97L07N47V
Created by admin on Sat Jun 26 07:34:07 UTC 2021 , Edited by admin on Sat Jun 26 07:34:07 UTC 2021
PRIMARY
PUBCHEM
10056458
Created by admin on Sat Jun 26 07:34:07 UTC 2021 , Edited by admin on Sat Jun 26 07:34:07 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
In vitro studies with human liver microsomes and tissue slices showed that paclitaxel was metabolized primarily to 6α-hydroxypaclitaxel by CYP2C8; and to two minor metabolites, 3'-p-hydroxypaclitaxel and 6α, 3'-p-dihydroxypaclitaxel, by CYP3A4.