InChI=1S/C31H47N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8,10,15-17,19,24-25,27,29,33,35-37H,1,9,11-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1

【InChIKey】

InChIKey=QXGFPFUJTZLMIZ-SXRRHKQISA-N

【SMILES】

C[C@@H]1Cc2c(c(cc(c2O)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C.Cl

【MOL File】

RETASPIMYCIN.mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:6

H bond acceptor:11

XLogP3:3.0

Bulk/Fine:FB

3Material Safety Data Sheet(MSDS)

4CML File

RETASPIMYCIN.cml

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857402-63-2 RETASPIMYCIN

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】