U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C48H53NO14
Molecular Weight 867.9327
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-Debenzoyl-N-(phenylacetyl)paclitaxel

SMILES

CC(=O)O[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)CC6=CC=CC=C6)C7=CC=CC=C7

InChI

InChIKey=ZNHNNRQMRNHUFB-AKSVVSKXSA-N
InChI=1S/C48H53NO14/c1-26-32(61-44(57)38(54)37(30-18-12-8-13-19-30)49-35(53)22-29-16-10-7-11-17-29)24-48(58)42(62-43(56)31-20-14-9-15-21-31)40-46(6,33(52)23-34-47(40,25-59-34)63-28(3)51)41(55)39(60-27(2)50)36(26)45(48,4)5/h7-21,32-34,37-40,42,52,54,58H,22-25H2,1-6H3,(H,49,53)/t32-,33-,34+,37-,38+,39+,40-,42-,46+,47-,48+/m0/s1

HIDE SMILES / InChI

Molecular Formula C48H53NO14
Molecular Weight 867.9327
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
5EP3KY64RU
Record Status Validated (UNII)
Record Version