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

Structure

InChI Key PXEOFGCLNPSOIR-AJXKSCHMSA-N
Smiles O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=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](NC([C@@H](C)NC1=O)=O)CCCNC(N)=N)=O)=O)=O)=O
InChI
InChI=1S/C58H90N16O18S/c1-30(24-31(2)43(92-6)25-34-12-8-7-9-13-34)16-18-36-32(3)48(80)72-39(55(88)89)19-21-46(77)74(5)42(29-93-28-41(50(82)66-27-47(78)79)69-44(75)20-17-35(59)54(86)87)53(85)67-33(4)49(81)71-38(15-11-23-65-58(62)63)52(84)73-40(56(90)91)26-45(76)68-37(51(83)70-36)14-10-22-64-57(60)61/h7-9,12-13,16,18,24,31-33,35-43H,10-11,14-15,17,19-23,25-29,59H2,1-6H3,(H,66,82)(H,67,85)(H,68,76)(H,69,75)(H,70,83)(H,71,81)(H,72,80)(H,73,84)(H,78,79)(H,86,87)(H,88,89)(H,90,91)(H4,60,61,64)(H4,62,63,65)/b18-16+,30-24+/t31-,32-,33+,35-,36-,37-,38-,39+,40+,41-,42?,43-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H90N16O18S
Molecular Weight 1330.63
AlogP 2.99
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 29.0
Polar Surface Area 589.28
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 93.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146684920