SIMMITECAN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H38N4O6.ClH
Molecular Weight	635.15
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.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=UWNITDCAZZJJFF-GXUZKUJRSA-N

InChI=1S/C34H38N4O6.ClH/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;1H/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

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:41:09 UTC 2023` Edited by `admin` on `Sat Dec 16 08:41:09 UTC 2023`
Record UNII	T4H02O147G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SIMMITECAN

Common Name

English

SIMMITECAN HYDROCHLORIDE

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, HYDROCHLORIDE (1:1)

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C2843