[D-ASP3,SER7]MC-E(OME)E(OME)

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

Structure

InChI Key ZPWBUZCVOZVOLS-FTHMBYDKSA-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@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC
InChI
InChI=1S/C47H67N7O17/c1-25(21-26(2)36(69-5)22-29-11-9-8-10-12-29)13-14-30-27(3)41(60)53-33(46(65)66)15-18-37(56)50-35(24-55)45(64)48-28(4)42(61)52-32(17-20-40(59)71-7)44(63)54-34(47(67)68)23-38(57)49-31(43(62)51-30)16-19-39(58)70-6/h8-14,21,26-28,30-36,55H,15-20,22-24H2,1-7H3,(H,48,64)(H,49,57)(H,50,56)(H,51,62)(H,52,61)(H,53,60)(H,54,63)(H,65,66)(H,67,68)/b14-13+,25-21+/t26-,27-,28+,30-,31-,32-,33+,34+,35-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H67N7O17
Molecular Weight 1001.46
AlogP 4.57
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 16.0
Polar Surface Area 384.79
Heavy Atoms 71.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146683847
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