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Substance Name: Emethallicin D
RN: 126399-02-8
InChIKey: PKNBNLAMHBXNTK-CQYRBGJRSA-N

Note

  • From Emericella heterothallica; has inhibitory activity on histamine release from mast cells.

Molecular Formula

  • C34-H28-N2-O8-S3

Molecular Weight

  • 688.7992
 
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Names and Synonyms

Name of Substance

  • Emethallicin D

Systematic Names

  • Benzeneacetic acid, alpha-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epitrithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (alphaR)-
  • Benzeneacetic acid, alpha-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epitrithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (5S-(5alpha(S*),5aalpha,7abeta,12alpha,12aalpha,14abeta))-

Registry Numbers

CAS Registry Number

  • 126399-02-8

System Generated Number

  • 0126399028

Structure Descriptors

InChI

1S/C34H28N2O8S3/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24?,25-,27?,28-,29+,33?,34?/m0/s1

InChIKey

PKNBNLAMHBXNTK-CQYRBGJRSA-N

Smiles

c1ccc(cc1)CC(=O)OC2C=CC=C3C2N4C(=O)C56CC7=COC=C[C@@H]([C@H]7N5C(=O)C4(C3)SSS6)OC(=O)[C@@H](c8ccccc8)O