114899-77-3
TRABECTEDIN
Name
TRABECTEDIN
Formula
C39 H43 N3 O11 S
MolWeight
761.845
1Identification
【Name】
TRABECTEDIN
【CAS】
【MDL】
MFCD00874849
【English Synonyms】
【Formula】
C39 H43 N3 O11 S
【MolWeight】
761.845
【Inchi】
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
【InChIKey】
InChIKey=PKVRCIRHQMSYJX-AIFWHQITSA-N
【SMILES】
Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)c9cc(c(cc9CCN8)O)OC
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:14
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
TRABECTEDIN.cml
Quick Release
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