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

Structure

InChI Key AJYXDJVURKMIBH-DBOZVMTDSA-N
Smiles O=C(N(C)C(C(N[C@H](C)C1=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(C)=O)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O
InChI
InChI=1S/C51H77N13O13/c1-27(25-28(2)39(77-33(7)65)26-34-15-10-9-11-16-34)19-20-35-29(3)42(67)62-38(48(73)74)21-22-40(66)64(8)32(6)45(70)58-31(5)44(69)61-37(18-14-24-57-51(54)55)47(72)63-41(49(75)76)30(4)43(68)60-36(46(71)59-35)17-12-13-23-56-50(52)53/h9-11,15-16,19-20,25,28-31,35-39,41H,6,12-14,17-18,21-24,26H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)(H4,52,53,56)(H4,54,55,57)/b20-19+,27-25+/t28-,29-,30-,31+,35-,36-,37-,38+,39-,41+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H77N13O13
Molecular Weight 1079.58
AlogP 4.39
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 18.0
Polar Surface Area 440.55
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 77.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155801629