[D-LEU1,D-ASP³,ADMADDA5]MC‐LR

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

Structure

InChI Key UJEVEFCMHNHXFQ-LIKYXQTASA-N
Smiles O=C(N(C)C(C(N[C@@H](C1=O)CC(C)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(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O
InChI
InChI=1S/C52H78N10O13/c1-28(2)23-39-48(69)60-40(24-29(3)4)49(70)61-41(51(73)74)27-43(64)56-37(17-14-22-55-52(53)54)47(68)57-36(19-18-30(5)25-31(6)42(75-34(9)63)26-35-15-12-11-13-16-35)32(7)45(66)58-38(50(71)72)20-21-44(65)62(10)33(8)46(67)59-39/h11-13,15-16,18-19,25,28-29,31-32,36-42H,8,14,17,20-24,26-27H2,1-7,9-10H3,(H,56,64)(H,57,68)(H,58,66)(H,59,67)(H,60,69)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b19-18+,30-25+/t31-,32-,36-,37-,38+,39+,40-,41+,42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H78N10O13
Molecular Weight 1050.57
AlogP 6.57
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 17.0
Polar Surface Area 378.65
Heavy Atoms 75.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802359
CONTENTS