chempirical

Milbemycin oxime

C63H88N2O14CAS 129496-10-21097.40 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactoneOxime

Properties

Molecular formula
C63H88N2O14
Molar mass
1097.40 g/mol
Exact mass
1096.6236 Da
logP
10.40Crippen estimate
Polar surface area
213.6 Ų
H-bond donors / acceptors
4 / 16
Rotatable bonds
1
Stereocentres
R, S, R, S, R, R, R, S, R, S, R, S, R, R, R, S, R, Rin SMILES atom order
Double bonds
E, E, E, Z, E, E, E, ZE/Z, in SMILES order

Identifiers

CAS number
129496-10-2
SMILES
CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)C.C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)O[C@@H]1C
InChIKey
CKVMAPHTVCTEMM-ALPQRHTBSA-N
InChI
InChI=1S/C32H45NO7.C31H43NO7/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;1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3;6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3/b8-7+,20-10+,23-9+,33-28-;7-6+,19-9+,23-8+,32-27-/t19-,21-,24+,25-,26-,27+,29+,31+,32+;18-,20-,22+,24+,25-,26-,28+,30-,31+/m00/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Milbemycin, oxime
  • Safeheart

Work with Milbemycin oxime

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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