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

Structure

InChI Key DHJZAIAJHLMMPF-ZFXYJWGJSA-N
Smiles O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(OC)=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/C49H75N13O12/c1-27(24-28(2)38(73-7)25-32-14-10-9-11-15-32)18-19-33-29(3)41(65)60-36(47(72)74-8)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(46(70)71)26-39(63)57-34(44(68)58-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,28-30,33-38H,5,12-13,16-17,20-23,25-26H2,1-4,6-8H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H75N13O12
Molecular Weight 1037.57
AlogP 3.93
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 17.0
Polar Surface Area 412.48
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 74.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 23248162