Milbemycin oxime

C₆₃H₈₈N₂O₁₄CAS 129496-10-21097.40 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ester Ether Lactone Oxime

Properties

Molecular formula: C₆₃H₈₈N₂O₁₄
Molar mass: 1097.40 g/mol
Exact mass: 1096.6236 Da
logP: 10.40Crippen estimate
Polar surface area: 213.6 Å²
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

Hazards

Danger

H302 Harmful if swallowed92.7% of notifiers
H332 Harmful if inhaled90.2% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure85.4% of notifiers
H400 Very toxic to aquatic life97.6% of notifiers
H410 Very toxic to aquatic life with long lasting effects95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P273, P301+P317, P304+P340, P317, P319, P330, P391, P501

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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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

PubChem CAS Common Chemistry NIST WebBook