Emethallicin D
[CAS# 126399-02-8]

Identification

• Name: Emethallicin D
• Synonyms: 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))-; Emethallicin D
• Molecular Formula: C₃₄H₂₈N₂O₈S₃
• Molecular Weight: 688.78
• CAS Registry Number: 126399-02-8
• SMILES: [C@H]67N5C1(SSSC4(N(C1=O)C2C(=CC=CC2OC(=O)CC3=CC=CC=C3)C4)C5=O)CC6=COC=C[C@@H]7OC(=O)[C@H](O)C8=CC=CC=C8
• 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

Properties

• Density: 1.613g/cm³ (Cal.)