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

Structure

InChI Key QHVWVRZVAONQRC-IXKKHWRDSA-N
Smiles O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O
InChI
InChI=1S/C53H74N10O13/c1-30(27-31(2)43(75-7)28-36-13-10-9-11-14-36)16-22-38-32(3)46(67)61-41(52(74)76-8)24-25-45(66)63(6)34(5)48(69)57-33(4)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-42(51(72)73)29-44(65)58-39(49(70)59-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,31-33,38-43,64H,5,12,15,19,23-26,28-29H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H4,54,55,56)/b22-16+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H74N10O13
Molecular Weight 1058.54
AlogP 6.0
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 16.0
Polar Surface Area 370.81
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 76.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146684706