Calabadion 1

Details

Stereochemistry	ACHIRAL
Molecular Formula	C46H48N16O24S4.4Na
Molecular Weight	1429.185
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0
Stereo Comments	MESO

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)CCOC1=CC=C(OCCS([O-])(=O)=O)C2=C1CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CC%15=C(OCCS([O-])(=O)=O)C=CC(OCCS([O-])(=O)=O)=C%15CN%14C(=O)N%13CN%11C(=O)N%10CN8C(=O)N7CN5C(=O)N4C2)C%12=O)C9=O)C6=O)C3=O

InChI

InChIKey=ANBVWYBXXMGNLI-UHFFFAOYSA-J

InChI=1S/C46H52N16O24S4.4Na/c63-39-47-13-23-24(28(84-6-10-88(74,75)76)2-1-27(23)83-5-9-87(71,72)73)14-48-31(47)33-51(39)17-55-35-37-59(43(55)67)21-61-38-36-57(45(61)69)19-53-34-32-49(41(53)65)15-25-26(30(86-8-12-90(80,81)82)4-3-29(25)85-7-11-89(77,78)79)16-50(32)42(66)54(34)20-58(36)46(70)62(38)22-60(37)44(68)56(35)18-52(33)40(48)64;;;;/h1-4,31-38H,5-22H2,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;/q;4*+1/p-4

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

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

Molecular Formula	C46H48N16O24S4
Molecular Weight	1337.226
Charge	-4
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 19:50:26 GMT 2023` Edited by `admin` on `Sat Dec 16 19:50:26 GMT 2023`
Record UNII	8PN3QE2WE3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Calabadion 1

Common Name

English

Code System Code Type Description

CAS

1373397-32-0

Created by admin on Sat Dec 16 19:50:26 GMT 2023 , Edited by admin on Sat Dec 16 19:50:26 GMT 2023

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FDA UNII

8PN3QE2WE3

Created by admin on Sat Dec 16 19:50:26 GMT 2023 , Edited by admin on Sat Dec 16 19:50:26 GMT 2023

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					5YS84DDA3A

Calabadion 1 free acid

ACTIVE MOIETY

Amount: