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

Structure

InChI Key PWCXBLSMFHTSOU-GUMWKJIBSA-N
Smiles C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)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/C48H74N10O13/c1-25(2)21-35-44(65)58-39(47(69)70)29(6)41(62)55-33(15-12-20-51-48(49)50)43(64)54-32(17-16-26(3)22-27(4)37(71-8)23-31-13-10-9-11-14-31)28(5)40(61)56-34(46(67)68)18-19-38(60)53-36(24-59)45(66)52-30(7)42(63)57-35/h9-11,13-14,16-17,22,25,27-30,32-37,39,59H,12,15,18-21,23-24H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,29-,30+,32-,33-,34+,35-,36-,37-,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H74N10O13
Molecular Weight 998.54
AlogP 5.22
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 16.0
Polar Surface Area 394.09
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 71.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 101642887