Spinosyn A

C₄₁H₆₅NO₁₀CAS 131929-60-7731.97 g/mol

Open in Covalent MOL file

Acetal Alkene Ester Ether Ketone Lactone Tertiary amine

Properties

Molecular formula: C₄₁H₆₅NO₁₀
Molar mass: 731.97 g/mol
Exact mass: 731.4608 Da
logP: 5.49Crippen estimate
Polar surface area: 111.2 Å²
H-bond donors / acceptors: 0 / 11
Rotatable bonds: 9
Stereocentres: S, S, R, S, R, R, S, R, S, R, R, S, S, R, R, R, Sin SMILES atom order

Hazards

Warning

H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 603-209-00-0[2]), via PubChem.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

131929-60-7

SMILES

CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1

InChIKey

SRJQTHAZUNRMPR-UYQKXTDMSA-N

InChI

InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1

Weigh it out

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

Names and synonyms

6 names

1H-As-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-14-methyl-, (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-
(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-Deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-14-methyl-1H-as-indaceno[3,2-d]oxacyclododecin-7,15-dione
A 83543A
Lepicidin A
(-)-Spinosyn A
Spinosad A

Work with Spinosyn A

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

Spinosad168316-95-890 % similar Spinetoram J187166-40-174 % similar Spiramycin II24916-51-631 % similar Spiramycin adipate68880-55-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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