REZAFUNGIN ACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C63H85N8O17.C2H3O2
Molecular Weight	1285.4364
Optical Activity	UNSPECIFIED
Defined Stereocenters	14 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC([O-])=O.[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]3([H])[C@@H](O)[C@@H](C)CN3C(=O)[C@@]([H])(NC(=O)C(NC2=O)[C@H](O)[C@@H](O)C4=CC=C(O)C=C4)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CC=C(OCCCCC)C=C7)[C@@H](C)O

InChI

InChIKey=MXMWJAPNUIKPGF-MLAUIKIVSA-N

InChI=1S/C63H84N8O17.C2H4O2/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81;1-2(3)4/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84);1H3,(H,3,4)/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51?,52-,53-,54-,55-,61+;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C2H3O2
Molecular Weight	59.044
Charge	-1
Count

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

Molecular Formula	C63H85N8O17
Molecular Weight	1226.3924
Charge	1
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	14 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:16:31 UTC 2023` Edited by `admin` on `Sat Dec 16 11:16:31 UTC 2023`
Record UNII	W1U1TMN677
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

REZAFUNGIN ACETATE

Official Name

English

2-(((2R,6S,9S,11R,12R,14AS,15S,16S,20S,23S,25AS)-23-((1S,2S)-1,2-DIHYDROXY-2-(4-HYDROXYPHENY)ETHYL)-2,11,15-TETRAHYDROXY-6,20-BIS((1R)-1-HYDROXYETHYL)-16-METHYL-5,8,14,19,22,25-HEXAOXO-9-(34-(PENTYLOXY)-11,21:24,31-TERPHENYL-14-CARBOXAMIDO)TETRACOSAHYDRO

Systematic Name

English

CD101 ACETATE

Code

English

REZAFUNGIN ACETATE [USAN]

Common Name

English

SP-3025 ACETATE

Code

English

CD-101 ACETATE

Code

English

BIAFUNGIN ACETATE

Common Name

English

rezafungin acetate [INN]

Common Name

English

ECHINOCANDIN B, 1-((4R,5R)-4-HYDROXY-N2-((4''-(PENTYLOXY)(1,1':4',1''-TERPHENYL)-4-YL)CARBONYL)-5-(2-(TRIMETHYLAMMONIO)ETHOXY)-L-ORNITHINE)-4-((4S)-4-HYDROXY-4-(4-HYDROXYPHENYL)-L-ALLOTHREONINE)-, ACETATE (1:1)

Systematic Name

English

Rezafungin acetate [WHO-DD]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C514