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

Structure

InChI Key AMOBUNZQEUJLCJ-WBINVAHYSA-N
Smiles C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](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/C48H69N7O17/c1-25(22-26(2)36(70-6)23-30-12-10-9-11-13-30)14-15-31-27(3)41(60)54-34(47(66)67)16-19-37(57)50-35(24-56)46(65)49-29(5)43(62)53-33(18-21-39(59)72-8)45(64)55-40(48(68)69)28(4)42(61)52-32(44(63)51-31)17-20-38(58)71-7/h9-15,22,26-29,31-36,40,56H,16-21,23-24H2,1-8H3,(H,49,65)(H,50,57)(H,51,63)(H,52,61)(H,53,62)(H,54,60)(H,55,64)(H,66,67)(H,68,69)/b15-14+,25-22+/t26-,27-,28-,29+,31-,32-,33-,34+,35-,36-,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H69N7O17
Molecular Weight 1015.47
AlogP 4.81
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 16.0
Polar Surface Area 384.79
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 72.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146683848