MILBEMYCIN A4

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Molecule Category Free-form
UNII 9BSH89E55Y
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 VOZIAWLUULBIPN-LRBNAKOISA-N
Smiles CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\C[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2
InChI
InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H46O7
Molecular Weight 542.7
AlogP 4.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 94.45
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2272397
FDA SRS 9BSH89E55Y
PubChem 9959038
SureChEMBL SCHEMBL4139203
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