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

Structure

InChI Key UITNVKFCFUVOFG-JAQPLRKGSA-N
Smiles O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=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)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O
InChI
InChI=1S/C51H79N13O12/c1-28(2)24-38-47(71)60-36(17-13-23-57-51(54)55)46(70)63-39(49(74)75)27-41(65)58-35(16-12-22-56-50(52)53)45(69)59-34(19-18-29(3)25-30(4)40(76-8)26-33-14-10-9-11-15-33)31(5)43(67)61-37(48(72)73)20-21-42(66)64(7)32(6)44(68)62-38/h9-11,14-15,18-19,25,28,30-31,34-40H,6,12-13,16-17,20-24,26-27H2,1-5,7-8H3,(H,58,65)(H,59,69)(H,60,71)(H,61,67)(H,62,68)(H,63,70)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b19-18+,29-25+/t30-,31-,34-,35-,36-,37+,38+,39+,40-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H79N13O12
Molecular Weight 1065.6
AlogP 4.87
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 19.0
Polar Surface Area 423.48
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 76.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146684770