InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1

【InChIKey】

InChIKey=DOAKLVKFURWEDJ-RWDRXURGSA-N

【SMILES】

CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)c4ccccc4N)C

【MOL File】

DAPTOMYCIN.mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:22

H bond acceptor:43

XLogP3:-9.0

Bulk/Fine:FB

3Material Safety Data Sheet(MSDS)

4CML File

DAPTOMYCIN.cml

Quick Release

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103060-53-3 DAPTOMYCIN

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】