(5R,8S,11R,12S,15S,18S,19S,22R)-8-(3-GUANIDINOPROPYL)-15-(4-HYDROXYBENZYL)-18-((1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTA-1,3-DIEN-1-YL)-1,5,12,19-TETRAMETHYL-2-METHYLENE-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOSANE-11,22-DICARBOXYLIC ACID

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

Structure

InChI Key YCVNLMLOLNNEKI-GJRPNUFSSA-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](CC2=CC=C(O)C=C2)C(N1)=O)=O)=O)CCCNC(N)=N)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3
InChI
InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)58-38(15-12-24-55-52(53)54)48(69)61-43(51(73)74)31(4)45(66)60-40(49(70)57-37)26-35-17-19-36(63)20-18-35/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,70)(H,58,67)(H,59,65)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H72N10O13
Molecular Weight 1044.53
AlogP 5.77
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 15.0
Polar Surface Area 381.81
Heavy Atoms 75.0

Cross References

Resources Reference
NORMAN SUSDAT
CONTENTS