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

Structure

InChI Key QJNPZTRQEFLDPL-KDMVTSMASA-N
Smiles O=C(CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC1=CC=CC=C1)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N2)CC(C)C)=O)=O)=O)=O)N[C@@H](C(O)C)C(N[C@@H](C2=O)C)=O
InChI
InChI=1S/C49H74N10O14/c1-25(2)21-36-45(67)58-37(48(71)72)24-40(63)54-34(15-12-20-52-49(50)51)44(66)55-33(17-16-26(3)22-27(4)38(73-31(8)61)23-32-13-10-9-11-14-32)28(5)42(64)56-35(47(69)70)18-19-39(62)59-41(30(7)60)46(68)53-29(6)43(65)57-36/h9-11,13-14,16-17,22,25,27-30,33-38,41,60H,12,15,18-21,23-24H2,1-8H3,(H,53,68)(H,54,63)(H,55,66)(H,56,64)(H,57,65)(H,58,67)(H,59,62)(H,69,70)(H,71,72)(H4,50,51,52)/b17-16+,26-22+/t27-,28-,29+,30?,33-,34-,35+,36-,37+,38-,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H74N10O14
Molecular Weight 1026.54
AlogP 5.27
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 16.0
Polar Surface Area 411.16
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 73.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802284