Responsive image

Common name


milbemycin oxime

Formula


C31H43NO7 + C32H45NO7

CAS


129496-10-2

IUPAC name


(6R,25R)-5-demethoxy-28-deoxy-6,28-epoxy-25-ethyl-5-(hydroxyimino)milbemycin B mixture with (6R,25R)-5-demethoxy-28-deoxy-6,28-epoxy-5-(hydroxyimino)-25-methylmilbemycin B

SMILES


CC[C@@H]1[C@@H](C)CC[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/C[C@@H](C)/C=C/C=C/4\CO[C@@H]5C(=NO)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)O1

INCHI


InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28?/t19-,21-,24+,25-,26-,27+,29+,3

Physicochemical Properties

Molecular weight:

555.702

Molar refractivity:

145.941

Num. bonds:

44

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

40

Num. nitrogen atom:

1

Num. oxygen atoms:

7

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

2

Complexity of system:

376.08

Lipophilicity

ALogP:

0.625

MLogP:

4.1

XLogP:

3.997

Water Solubility

CLogS:

-4.078

Geometric

PPSA-1:

688.2

PNSA-1:

222.159

RPCS:

0.125

RNCS:

1.775

THSA:

774.438

TPSA:

135.92

RHSA:

0.851

RPSA:

0.149

Electrostatic

RPCG:

0.083

RNCG:

0.116

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.023

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

5

Topological

topoRadius:

8

topoDiameter:

14

TopoPSA:

106.81
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.161

QEI:

0.247

Gau:

1.876