3BETA-HYDROXY-URS-12-EN-28-METHYL ACETOACETATE

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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 XIHMPCMESUXEIB-XHVSEXIISA-N
Smiles COC(=O)COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2
InChI
InChI=1S/C33H52O5/c1-20-11-16-33(28(36)38-19-26(35)37-8)18-17-31(6)22(27(33)21(20)2)9-10-24-30(5)14-13-25(34)29(3,4)23(30)12-15-32(24,31)7/h9,20-21,23-25,27,34H,10-19H2,1-8H3/t20-,21+,23+,24-,25+,27+,30+,31-,32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H52O5
Molecular Weight 528.76
AlogP 6.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 72.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2283545
PubChem 76327281
CONTENTS