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Details

Stereochemistry ABSOLUTE
Molecular Formula C49H53NO15
Molecular Weight 895.9428
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 10-O-deacetyl-10-O-(3-oxobutanoyl)paclitaxel

SMILES

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)CC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChIKey=JVWIMZQGCKMQFC-DDQCEMGUSA-N
InChI=1S/C49H53NO15/c1-26(51)22-35(54)63-39-36-27(2)32(62-45(59)38(55)37(29-16-10-7-11-17-29)50-43(57)30-18-12-8-13-19-30)24-49(60,46(36,4)5)42(64-44(58)31-20-14-9-15-21-31)40-47(6,41(39)56)33(53)23-34-48(40,25-61-34)65-28(3)52/h7-21,32-34,37-40,42,53,55,60H,22-25H2,1-6H3,(H,50,57)/t32-,33-,34+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1

HIDE SMILES / InChI

Molecular Formula C49H53NO15
Molecular Weight 895.9428
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
SWQ7AB9R4A
Record Status Validated (UNII)
Record Version