Bocodepsin Besylate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H39N5O6S2.C6H6O3S
Molecular Weight	739.923
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OS(=O)(=O)C1=CC=CC=C1.CC(C)[C@H](N)C(=O)SCC\C=C\[C@@H]2CC(=O)NCC3=NC(=CS3)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)O2

InChI

InChIKey=NIRZCQHSBOSBOH-CVYLVPDPSA-N

InChI=1S/C26H39N5O6S2.C6H6O3S/c1-14(2)20(27)24(35)38-10-8-7-9-16-11-18(32)28-12-19-29-17(13-39-19)22(33)31-26(5,6)25(36)30-21(15(3)4)23(34)37-16;7-10(8,9)6-4-2-1-3-5-6/h7,9,13-16,20-21H,8,10-12,27H2,1-6H3,(H,28,32)(H,30,36)(H,31,33);1-5H,(H,7,8,9)/b9-7+;/t16-,20+,21+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C6H6O3S
Molecular Weight	158.175
Charge	0
Count

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

Molecular Formula	C26H39N5O6S2
Molecular Weight	581.748
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:18:03 GMT 2023` Edited by `admin` on `Sat Dec 16 14:18:03 GMT 2023`
Record UNII	LVM50TS2UO
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Bocodepsin Besylate

Official Name

English

OKI179

Code

English

L-Valine, S-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-methylalanyl-, (5→2)-lactone, benzenesulfonate (1:1)

Common Name

English

OKI-179

Code

English

BOCODEPSIN BESYLATE [USAN]

Common Name

English

(S)-S-[(E)-4-[(7S,10S)-7-Isopropyl-4,4-dimethyl-2,5,8,12-tetraoxo-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-en-1-yl] 2-amino-3-methylbutanethioate benzenesulfonate

Systematic Name

English

Code System Code Type Description

FDA UNII

LVM50TS2UO