(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-PHENYLPROPANOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZAWFTZALOMZTLH-RHMURZCASA-N
Smiles OC(=O)[C@H](Cc1ccccc1)NC(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N[C@@H](Cc7ccccc7)C(=O)O)C35
InChI
InChI=1S/C33H36N2O8/c36-22(34-20(30(38)39)11-16-7-3-1-4-8-16)14-32(42)26-18-13-19-25-24(18)28(32)29(25)33(43,27(19)26)15-23(37)35-21(31(40)41)12-17-9-5-2-6-10-17/h1-10,18-21,24-29,42-43H,11-15H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41)/t18?,19?,20-,21-,24?,25?,26?,27?,28?,29?,32?,33?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H36N2O8
Molecular Weight 588.65
AlogP 1.06
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 173.26
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2297029
PubChem 76331301
CONTENTS