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

Structure

InChI Key CJOJWAGHCMFLCT-PYVADERCSA-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](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC3=CC[C@@H](O)C=C3)=O)=O)=O)=O
InChI
InChI=1S/C51H72N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-18,20,24,29-31,35-41,62H,5,11,14,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39-,40+,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H72N10O13
Molecular Weight 1032.53
AlogP 5.22
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 15.0
Polar Surface Area 381.81
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 74.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146684956