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Details

Stereochemistry ABSOLUTE
Molecular Formula C44H55NO14
Molecular Weight 821.9058
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 10-METHYL DOCETAXEL

SMILES

CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C6=CC=CC=C6

InChI

InChIKey=KWXAADKMZIJIMH-BGKJQISDSA-N
InChI=1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

HIDE SMILES / InChI

Molecular Formula C44H55NO14
Molecular Weight 821.9058
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 01:19:57 UTC 2019
Edited
by admin
on Tue Oct 22 01:19:57 UTC 2019
Record UNII
FU44O0K8DA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
10-METHYL DOCETAXEL
Common Name English
CABAZITAXEL METABOLITE (RPR112698)
Common Name English
RPR112698
Code English
RPR-112698
Code English
7-DEMETHYL CABAZITAXEL
Common Name English
Code System Code Type Description
PUBCHEM
71722020
Created by admin on Tue Oct 22 01:19:57 UTC 2019 , Edited by admin on Tue Oct 22 01:19:57 UTC 2019
PRIMARY
CAS
160084-81-1
Created by admin on Tue Oct 22 01:19:57 UTC 2019 , Edited by admin on Tue Oct 22 01:19:57 UTC 2019
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
by the CYP3A4/5 isoenzyme