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Details

Stereochemistry ABSOLUTE
Molecular Formula C34H38N4O6
Molecular Weight 598.6887
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SIMMITECAN FREE BASE

SMILES

CC[C@@]1(O)C(=O)OCC2=C1C=C3N(CC4=C3N=C5C=CC(OC(=O)N6CCC(CC6)N7CCCCC7)=C(CC=C)C5=C4)C2=O

InChI

InChIKey=XPVBLGRILRVSLF-UMSFTDKQSA-N
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

HIDE SMILES / InChI

Molecular Formula C34H38N4O6
Molecular Weight 598.6887
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 07:57:54 UTC 2023
Edited
by admin
on Sat Dec 16 07:57:54 UTC 2023
Record UNII
34Q82842ZK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SIMMITECAN FREE BASE
Common Name English
(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
Common Name English
Code System Code Type Description
FDA UNII
34Q82842ZK
Created by admin on Sat Dec 16 07:57:54 UTC 2023 , Edited by admin on Sat Dec 16 07:57:54 UTC 2023
PRIMARY
PUBCHEM
24873300
Created by admin on Sat Dec 16 07:57:54 UTC 2023 , Edited by admin on Sat Dec 16 07:57:54 UTC 2023
PRIMARY
CAS
951290-31-6
Created by admin on Sat Dec 16 07:57:54 UTC 2023 , Edited by admin on Sat Dec 16 07:57:54 UTC 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT