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

Structure

InChI Key OCQCDEXNHUNYCY-BPLSHEKDSA-N
Smiles O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC([C@H]([C@@H](NC([C@H](C[C@]1([H])CC[C@@H](O)C=C1)N2)=O)C(O)=O)C)=O)CCCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)OC(C)=O)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C
InChI
InChI=1S/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H78N10O14
Molecular Weight 1090.57
AlogP 5.85
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 16.0
Polar Surface Area 398.88
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 78.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146684743