POLYMYXIN B2 SULFATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C55H96N16O13.H2O4S
Molecular Weight	1287.529
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OS(O)(=O)=O.[H][C@](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@]([H])(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

InChI

InChIKey=RUXJQUSBLROJMB-XYAYNPGCSA-N

InChI=1S/C55H96N16O13.H2O4S/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78;1-5(2,3)4/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79);(H2,1,2,3,4)/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C55H96N16O13
Molecular Weight	1189.4501
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	12 / 12
E/Z Centers	3
Optical Activity	UNSPECIFIED

Molecular Formula	H2O4S
Molecular Weight	98.078
Charge	0
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 `Fri Dec 15 15:34:32 GMT 2023` Edited by `admin` on `Fri Dec 15 15:34:32 GMT 2023`
Record UNII	WTC2W6JDTU
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

POLYMYXIN B2 SULFATE

Common Name

English

POLYMYXIN B2 SULPHATE

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C78160