(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(DIAMINOMETHYLIDENEAMINO)PROPYL]-8-[2-(4-HYDROXYPHENYL)ETHYL]-18-[(1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTA-1,3-DIENYL]-1,5,12,19-TETRAMETHYL-2-METHYLIDENE-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAZACYCLOPENTACOSANE-11,22-DICARBOXYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key YQFCSOPLXLDHPK-CWXGWYCISA-N
Smiles CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CCCNC(N)=N)C(N1)=O)=O)=O)CCC2=CC=C(O)C=C2)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3
InChI
InChI=1S/C53H74N10O13/c1-29(27-30(2)42(76-8)28-36-13-10-9-11-14-36)16-22-38-31(3)45(66)61-41(51(72)73)24-25-43(65)63(7)34(6)48(69)57-33(5)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-44(52(74)75)32(4)46(67)59-39(49(70)58-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H74N10O13
Molecular Weight 1058.54
AlogP 6.16
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 16.0
Polar Surface Area 381.81
Heavy Atoms 76.0

Cross References

Resources Reference
NORMAN SUSDAT
CONTENTS