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

Structure

InChI Key XUJFVYZYMHMSRZ-CANMJJLKSA-N
Smiles C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)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/C50H67N7O13/c1-27(2)22-38-47(64)57-40(50(68)69)26-43(60)53-39(24-34-15-17-35(58)18-16-34)48(65)54-36(19-14-28(3)23-29(4)41(70-8)25-33-12-10-9-11-13-33)30(5)44(61)55-37(49(66)67)20-21-42(59)51-31(6)45(62)52-32(7)46(63)56-38/h9-19,23,27,29-30,32,36-41,58H,6,20-22,24-26H2,1-5,7-8H3,(H,51,59)(H,52,62)(H,53,60)(H,54,65)(H,55,61)(H,56,63)(H,57,64)(H,66,67)(H,68,69)/b19-14+,28-23+/t29-,30-,32+,36-,37+,38-,39-,40+,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H67N7O13
Molecular Weight 973.48
AlogP 7.81
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 13.0
Polar Surface Area 332.19
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 70.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802427