ESPERAMICIN A1

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C59H80N4O22S4
Molecular Weight	1325.54
Optical Activity	UNSPECIFIED
Defined Stereocenters	19 / 19
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(C[C@H](OC)[C@H](CO1)NC(C)C)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@@H](C)O[C@@]2([H])O[C@H]4C#CC=CC#C[C@]5(O)[C@H](O[C@@]6([H])C[C@H](OC(=O)C7=CC(OC)=C(OC)C=C7NC(=O)C(=C)OC)[C@H](O)[C@H](C)O6)C(=O)C(NC(=O)OC)=C4\C5=C/CSSSC

InChI

InChIKey=LJQQFQHBKUKHIS-IIZLOWFNSA-N

InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38+,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C59H80N4O22S4
Molecular Weight	1325.54
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	19 / 19
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:52:26 GMT 2023` Edited by `admin` on `Fri Dec 15 15:52:26 GMT 2023`
Record UNII	PLX8T21X8G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ESPERAMICIN A1

Common Name

English

BMY-28175

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C148123