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Substance Name: Simmitecan free base
RN: 951290-31-6
UNII: 34Q82842ZK
InChIKey: XPVBLGRILRVSLF-UMSFTDKQSA-N

Molecular Formula

  • C34-H38-N4-O6

Molecular Weight

  • 598.6962
 
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Names and Synonyms

Name of Substance

  • Simmitecan free base

Synonyms

  • (1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4-ethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-10-(2-propen-1-yl)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester
  • Simmitecan free base
  • UNII-34Q82842ZK

Registry Numbers

CAS Registry Number

  • 951290-31-6

FDA UNII

  • 34Q82842ZK

System Generated Number

  • 0951290316

Structure Descriptors

InChI

1S/C34H38N4O6/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3/t34-/m0/s1

InChIKey

XPVBLGRILRVSLF-UMSFTDKQSA-N

Smiles

CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(c(c5c4)CC=C)OC(=O)N6CCC(CC6)N7CCCCC7)O