(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(DIAMINOMETHYLIDENEAMINO)PROPYL]-8-(1H-INDOL-3-YLMETHYL)-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 UGNOHFGJSOFQHC-ZISXDMAXSA-N
Smiles C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CNC3=CC=CC=C32)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C54H73N11O12/c1-29(25-30(2)43(77-8)26-35-15-10-9-11-16-35)20-21-38-31(3)46(67)62-41(52(73)74)22-23-44(66)65(7)34(6)49(70)59-33(5)48(69)63-42(27-36-28-58-39-18-13-12-17-37(36)39)51(72)64-45(53(75)76)32(4)47(68)61-40(50(71)60-38)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,38,40-43,45,58H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,59,70)(H,60,71)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,38-,40-,41+,42-,43-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H73N11O12
Molecular Weight 1067.54
AlogP 6.55
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 15.0
Polar Surface Area 377.37
Heavy Atoms 77.0

Cross References

Resources Reference
NORMAN SUSDAT
CONTENTS