InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

【InChIKey】

InChIKey=DBXFAPJCZABTDR-WBYYIXQISA-N

【SMILES】

C/C=C(\C)/C(=O)N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)c6ccccc6)O)O

【MOL File】

CEPHALOMANNINE.mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:4

H bond acceptor:15

XLogP3:2.0

Bulk/Fine:FB

3Material Safety Data Sheet(MSDS)

【Safety informationSymbol】

GHS05

GHS07

【hazard symbol】

【Risk Code】

37/38-41

【Safe Code】

26-39

【WGK Germany】

4CML File

CEPHALOMANNINE.cml

Quick Release

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71610-00-9 CEPHALOMANNINE

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】