[D-LEU1,DMADDA5]MC-LR (ISOMER 2)

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

Structure

InChI Key ZUIGOPVLTVMXIU-UIZUBYECSA-N
Smiles CC(C)C[C@H]1NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](C=CC=C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(=O)O)C(=O)O
InChI
InChI=1S/C51H78N10O12/c1-28(2)25-38-47(67)59-39(26-29(3)4)48(68)60-42(50(71)72)32(7)44(64)56-36(21-16-24-54-51(52)53)46(66)55-35(20-15-14-17-30(5)40(73-10)27-34-18-12-11-13-19-34)31(6)43(63)57-37(49(69)70)22-23-41(62)61(9)33(8)45(65)58-38/h11-15,17-20,28-32,35-40,42H,8,16,21-27H2,1-7,9-10H3,(H,55,66)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b17-14+,20-15+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H78N10O12
Molecular Weight 1022.58
AlogP 6.51
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 17.0
Polar Surface Area 361.58
Heavy Atoms 73.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802460
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