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Details

Stereochemistry ABSOLUTE
Molecular Formula C45H49NO13
Molecular Weight 811.8712
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 10-DEACETYL-7-EPIPACLITAXEL

SMILES

CC1=C2[C@]([H])(C(=O)[C@]3(C)[C@@]([H])(C[C@]4([H])[C@@](CO4)([C@@]3([H])[C@@]([H])([C@](C[C@]1([H])OC(=O)[C@@]([H])([C@]([H])(c5ccccc5)N=C(c6ccccc6)O)O)(C2(C)C)O)OC(=O)c7ccccc7)OC(=O)C)O)O

InChI

InChIKey=TYLVGQKNNUHXIP-DIYBZAJCSA-N
InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

HIDE SMILES / InChI

Molecular Formula C45H49NO13
Molecular Weight 811.8712
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 02:44:39 UTC 2021
Edited
by admin
on Sat Jun 26 02:44:39 UTC 2021
Record UNII
PF8TD9Q8G5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
10-DEACETYL-7-EPIPACLITAXEL
Common Name English
PACLITAXEL RELATED COMPOUND B
Preferred Name English
BENZENEPROPANOIC ACID, .BETA.-(BENZOYLAMINO)-.ALPHA.-HYDROXY-, (2AR,4R,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)
Common Name English
PACLITAXEL RELATED COMPOUND B [USP-RS]
Common Name English
Code System Code Type Description
CAS
78454-17-8
Created by admin on Sat Jun 26 02:44:39 UTC 2021 , Edited by admin on Sat Jun 26 02:44:39 UTC 2021
PRIMARY
USP_CATALOG
1491354
Created by admin on Sat Jun 26 02:44:39 UTC 2021 , Edited by admin on Sat Jun 26 02:44:39 UTC 2021
PRIMARY USP-RS
FDA UNII
PF8TD9Q8G5
Created by admin on Sat Jun 26 02:44:39 UTC 2021 , Edited by admin on Sat Jun 26 02:44:39 UTC 2021
PRIMARY
PUBCHEM
14355298
Created by admin on Sat Jun 26 02:44:39 UTC 2021 , Edited by admin on Sat Jun 26 02:44:39 UTC 2021
PRIMARY
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