chempirical

Thailanstatin A

C28H41NO9CAS 1426953-21-0535.63 g/mol

Open in Covalent MOL file
OOOHOOOHNHOOO
AlcoholAlkeneAmideCarboxylic acidEpoxideEsterEther

Properties

Molecular formula
C28H41NO9
Molar mass
535.63 g/mol
Exact mass
535.2781 Da
logP
2.45Crippen estimate
Polar surface area
143.9 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
10
Stereocentres
S, R, R, S, R, R, R, S, Sin SMILES atom order
Double bonds
E, E, ZE/Z, in SMILES order

Identifiers

CAS number
1426953-21-0
SMILES
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@H](O2)CC(=O)O)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C
InChIKey
GJKQDOMCDFJANR-FUDLAKRJSA-N
InChI
InChI=1S/C28H41NO9/c1-16(7-10-24-27(34)28(15-35-28)14-21(38-24)13-26(32)33)6-9-23-17(2)12-22(19(4)37-23)29-25(31)11-8-18(3)36-20(5)30/h6-8,10-11,17-19,21-24,27,34H,9,12-15H2,1-5H3,(H,29,31)(H,32,33)/b10-7+,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28+/m0/s1

Weigh it out

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

Work with Thailanstatin 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

(2Z,4S)-4-(Acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-2-pentenamide146478-72-053 % similar

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

Elsewhere

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