Pseudolaric acid C

C₂₁H₂₆O₇CAS 82601-41-0390.43 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Ester Lactone

Properties

Molecular formula: C₂₁H₂₆O₇
Molar mass: 390.43 g/mol
Exact mass: 390.1679 Da
logP: 2.30Crippen estimate
Polar surface area: 110.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 4
Stereocentres: R, R, R, Sin SMILES atom order
Double bonds: E, EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

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

Precautionary statements

P203, P264, P270, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

82601-41-0

SMILES

C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)/C(=O)O

InChIKey

RBXVTEUAOTYIME-GPGKBOPFSA-N

InChI

InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1

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Work with Pseudolaric acid C

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

Pseudolaric acid B82508-31-476 % similar Pseudolaric acid A82508-32-558 % similar

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

Elsewhere

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