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

Structure

InChI Key WLBVWRVOGXOSNA-SLNOSVEWSA-N
Smiles O=C(N(C)C(C(N[C@@H](C1=O)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](CC3=CC=C(O)C=C3)NC(C[C@H](C(O)=O)NC([C@@H](N1)C[C@@H](C)CC)=O)=O)=O)=O
InChI
InChI=1S/C52H71N7O13/c1-10-29(2)25-40-49(66)58-42(52(70)71)28-44(61)54-41(26-36-17-19-37(60)20-18-36)50(67)55-38(21-16-30(3)24-31(4)43(72-9)27-35-14-12-11-13-15-35)32(5)46(63)56-39(51(68)69)22-23-45(62)59(8)34(7)48(65)53-33(6)47(64)57-40/h11-21,24,29,31-33,38-43,60H,7,10,22-23,25-28H2,1-6,8-9H3,(H,53,65)(H,54,61)(H,55,67)(H,56,63)(H,57,64)(H,58,66)(H,68,69)(H,70,71)/b21-16+,30-24+/t29-,31-,32-,33+,38-,39+,40-,41-,42+,43-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H71N7O13
Molecular Weight 1001.51
AlogP 7.7
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 319.91
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 72.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802397