[DMADDA5]MC‐(H4)YR

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

Structure

InChI Key LWTYIWMPGBPRGQ-ZVRPPTPOSA-N
Smiles O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC([C@H]([C@@H](NC([C@H](C[C@]1(C=C[C@@H](CC1)O)[H])N2)=O)C(O)=O)C)=O)CCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)O)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C
InChI
InChI=1S/C51H74N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,28-31,34-40,42,62-63H,6,11,14,17,19,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H74N10O13
Molecular Weight 1034.54
AlogP 4.89
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 14.0
Polar Surface Area 392.81
Heavy Atoms 74.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 146684739
CONTENTS