Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)-

C₂₄H₃₉NO₇CAS 80665-72-1453.58 g/mol

Open in Covalent MOL file

Alcohol Ether Tertiary amine

Properties

Molecular formula: C₂₄H₃₉NO₇
Molar mass: 453.58 g/mol
Exact mass: 453.2727 Da
logP: -0.53Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 5
Stereocentres: S, S, R, R, R, R, R, S, S, R, Sin SMILES atom order

Hazards

Danger

H300+H330 Fatal if swallowed or if inhaled50% of notifiers
H300 Fatal if swallowed100% of notifiers
H330 Fatal if inhaled100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

80665-72-1

SMILES

CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC

InChIKey

FPECZWKKKKZPPP-WFAXMRCRSA-N

InChI

InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15?,16-,17+,18-,19+,20?,21-,22-,23?,24+/m0/s1

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Names and synonyms

1 names

Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1alpha,6alpha,14alpha,15alpha,16beta)-

Work with Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)-

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

Neoline466-26-271 % similar Talatisamine20501-56-850 % similar Aconine509-20-650 % similar Karakoline39089-30-046 % similar Benzoylaconine466-24-042 % similar Deoxyaconitine3175-95-940 % similar Benzoylhypaconine63238-66-439 % similar Bulleyaconitine A107668-79-137 % similar

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

Elsewhere

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