(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-DIHYDROXY-12-[(2R)-1-[(1S,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL]PROPAN-2-YL]-19,30-DIMETHOXY-15,17,21,23,29,35-HEXAMETHYL-11,36-DIOXA-4-AZATRICYCLO[30.3.1.04,9]HEXATRIACONTA-16,24,26,28-TETRAENE-2,3,10,14,20-PENTONE

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

Structure

InChI Key QFJCIRLUMZQUOT-VDLOLMHGSA-N
Smiles C[C@@H]1/C=C/C=C/C=C(C)/[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC
InChI
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Weight 913.56
AlogP 6.18
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 195.43
Heavy Atoms 65.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 57494726
CONTENTS