[D-ASP3,DHA7]MC-E(OME)E(OME)

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Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key HWVHMIUFTWETCB-NPBCHJBDSA-N
Smiles C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)C[C@@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC
InChI
InChI=1S/C47H65N7O16/c1-25(22-26(2)36(68-6)23-30-12-10-9-11-13-30)14-15-31-27(3)41(59)53-34(46(64)65)16-19-37(55)48-28(4)42(60)49-29(5)43(61)52-33(18-21-40(58)70-8)45(63)54-35(47(66)67)24-38(56)50-32(44(62)51-31)17-20-39(57)69-7/h9-15,22,26-27,29,31-36H,4,16-21,23-24H2,1-3,5-8H3,(H,48,55)(H,49,60)(H,50,56)(H,51,62)(H,52,61)(H,53,59)(H,54,63)(H,64,65)(H,66,67)/b15-14+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H65N7O16
Molecular Weight 983.45
AlogP 5.72
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 15.0
Polar Surface Area 364.56
Heavy Atoms 70.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146683844
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