CACOTHELINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H21N3O7
Molecular Weight	427.4073
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)C[C@@H]1OCC=C2CN3CC[C@@]45[C@@H]3C[C@@H]2[C@@H]1[C@@H]4NC6=C(C(=O)C(=O)C=C56)[N+]([O-])=O

InChI

InChIKey=IVEMPCACOMNRGI-OFDJEBHLSA-N

InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C21H21N3O7
Molecular Weight	427.4073
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:57:36 GMT 2025` Edited by `admin` on `Mon Mar 31 22:57:36 GMT 2025`
Record UNII	BAO9DAZ037
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CACOTHELINE

Common Name

English

NSC-5069

Preferred Name

English

2,3-DIHYDRO-4-NITRO-2,3-DIOXO-9,10-SECOSTRYCHNIDIN-10-OIC ACID

Common Name

English

CACOTHELINE [MI]

Common Name

English

KACOTHELINE

Common Name

English

17-NORCURAN-16-PROPANOIC ACID, 19,20-DIDEHYDRO-.BETA.,18-EPOXY-10,11-DIHYDRO-12-NITRO-10,11-DIOXO-, (.BETA.S,16.BETA.)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

68413