U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C47H56N4O11
Molecular Weight 852.9677
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of VINCRISTINE METABOLITE M2

SMILES

[H][C@@]12N3CC[C@@]14C5=CC(=C(OC)C=C5N(C=O)[C@@]4([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]6(C[C@@H](CC(=O)CC)CN(CCC7=C6NC8=CC=CC=C78)C(C)=O)C(=O)OC

InChI

InChIKey=UBXMXMGLGVYHMJ-GBZQTZFASA-N
InChI=1S/C47H56N4O11/c1-8-30(55)21-29-24-46(42(56)60-6,38-32(15-19-50(25-29)27(3)53)31-13-10-11-14-35(31)48-38)34-22-33-36(23-37(34)59-5)51(26-52)40-45(33)17-20-49-18-12-16-44(9-2,39(45)49)41(62-28(4)54)47(40,58)43(57)61-7/h10-14,16,22-23,26,29,39-41,48,58H,8-9,15,17-21,24-25H2,1-7H3/t29-,39+,40-,41-,44-,45-,46+,47+/m1/s1

HIDE SMILES / InChI

Molecular Formula C47H56N4O11
Molecular Weight 852.9677
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 13:43:18 UTC 2023
Edited
by admin
on Thu Jul 06 13:43:18 UTC 2023
Record UNII
DV8H3L9HFQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
VINCRISTINE METABOLITE M2
Common Name English
METHYL 15-((5S,7S)-3-ACETYL-1,2,3,4,5,6,7,8-OCTAHYDRO-7-(METHOXYCARBONYL)-5-(2-OXOBUTYL)AZONINO(5,4-B)INDOL-7-YL)-4-(ACETYLOXY)-6,7-DIDEHYDRO-1-FORMYL-3-HYDROXY-16-METHOXYASPIDOSPERMIDINE-3-CARBOXYLATE, (2.BETA.,3.BETA.,4.BETA.,5.ALPHA.,12R,19.ALPHA.)-
Systematic Name English
ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 15-((5S,7S)-3-ACETYL-1,2,3,4,5,6,7,8-OCTAHYDRO-7-(METHOXYCARBONYL)-5-(2-OXOBUTYL)AZONINO(5,4-B)INDOL-7-YL)-4-(ACETYLOXY)-6,7-DIDEHYDRO-1-FORMYL-3-HYDROXY-16-METHOXY-, METHYL ESTER, (2.BETA.,3.BETA.,4.BETA.,5.ALPHA.,12R
Systematic Name English
Code System Code Type Description
FDA UNII
DV8H3L9HFQ
Created by admin on Thu Jul 06 13:43:18 UTC 2023 , Edited by admin on Thu Jul 06 13:43:18 UTC 2023
PRIMARY
CAS
910580-58-4
Created by admin on Thu Jul 06 13:43:18 UTC 2023 , Edited by admin on Thu Jul 06 13:43:18 UTC 2023
PRIMARY
PUBCHEM
156596820
Created by admin on Thu Jul 06 13:43:18 UTC 2023 , Edited by admin on Thu Jul 06 13:43:18 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE