NSC-2964

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H29BrO2
Molecular Weight	393.358
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of NSC-2964

Structure Search

SMILES

COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]1CCC3=CC(C(C)C)=C(Br)C=C23

InChI

InChIKey=KRUHQBUNFDJMRN-GIVPXCGWSA-N

InChI=1S/C21H29BrO2/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)22)9-6-10-21(18,4)19(23)24-5/h11-13,18H,6-10H2,1-5H3/t18-,20+,21+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C21H29BrO2
Molecular Weight	393.358
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 20:14:14 GMT 2025` Edited by `admin` on `Tue Apr 01 20:14:14 GMT 2025`
Record UNII	P5NJ2VCF8W
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-2964

Common Name

English

1-Phenanthrenecarboxylic acid, 6-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1?,4a?,10a?)-

Preferred Name

English

Code System Code Type Description

PUBCHEM

461807

Created by admin on Tue Apr 01 20:14:14 GMT 2025 , Edited by admin on Tue Apr 01 20:14:14 GMT 2025

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CAS

5335-59-1

Created by admin on Tue Apr 01 20:14:14 GMT 2025 , Edited by admin on Tue Apr 01 20:14:14 GMT 2025

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EPA CompTox

DTXSID80967980

Created by admin on Tue Apr 01 20:14:14 GMT 2025 , Edited by admin on Tue Apr 01 20:14:14 GMT 2025

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NSC

2964

Created by admin on Tue Apr 01 20:14:14 GMT 2025 , Edited by admin on Tue Apr 01 20:14:14 GMT 2025

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FDA UNII

P5NJ2VCF8W

Created by admin on Tue Apr 01 20:14:14 GMT 2025 , Edited by admin on Tue Apr 01 20:14:14 GMT 2025

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