BETULIN DIACETATE

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Synonyms
Molecule Category Free-form
UNII U2YW502S1Q
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 MIROITGPMGDCGI-MQXQNARFSA-N
Smiles CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C
InChI
InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H54O4
Molecular Weight 526.79
AlogP 7.07
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
189670.59 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL359080
FDA SRS U2YW502S1Q
PubChem 236415
SureChEMBL SCHEMBL6112851
CONTENTS