Doramectin

C₅₀H₇₄O₁₄CAS 117704-25-3899.13 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ester Ether Lactone

Properties

Molecular formula: C₅₀H₇₄O₁₄
Molar mass: 899.13 g/mol
Exact mass: 898.5079 Da
Melting point: 116–119 °C
logP: 5.91Crippen estimate
Polar surface area: 170.1 Å²
H-bond donors / acceptors: 3 / 14
Rotatable bonds: 7
Stereocentres: S, S, S, S, R, S, R, S, S, S, R, R, R, R, S, S, S, S, Sin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H300 Fatal if swallowed33.3% of notifiers
H301 Toxic if swallowed36.9% of notifiers
H302 Harmful if swallowed29.7% of notifiers
H360 May damage fertility or the unborn child31.5% of notifiers
H361 Suspected of damaging fertility or the unborn child30.6% of notifiers
H362 May cause harm to breast-fed children31.5% of notifiers
H370 Causes damage to organs33.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure31.5% of notifiers
H400 Very toxic to aquatic life73% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 111 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P273, P280, P301+P316, P301+P317, P308+P316, P318, P319, P321, P330, P391, P405, P501

Identifiers

CAS number

117704-25-3

SMILES

CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=CC=C[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O

InChIKey

QLFZZSKTJWDQOS-YDBLARSUSA-N

InChI

InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1

Weigh it out

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

Names and synonyms

10 names

Avermectin A1a, 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-
Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2′-[2H]pyran], avermectin A1a deriv.
25-Cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin A1a
UK 67994
25-Cyclohexylavermectin B1
Dectomax
L 701023
Doramectin A1a
Treo ACE
Treo ace injetavel

Work with Doramectin

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

Similar compounds

Avermectin B1A65195-55-386 % similar Abamectin71751-41-283 % similar Eprinomectin123997-26-277 % similar Emamectin119791-41-275 % similar Ivermectin B1a71827-03-774 % similar Emamectin benzoate137512-74-467 % similar Emamectin benzoate155569-91-867 % similar Selamectin220119-17-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook