Protostemotinine

C₂₃H₂₉NO₆CAS 169534-85-4415.49 g/mol

Open in Covalent MOL file

Alkene Ester Ether Ketone Lactone Tertiary amine

Properties

Molecular formula: C₂₃H₂₉NO₆
Molar mass: 415.49 g/mol
Exact mass: 415.1995 Da
logP: 2.44Crippen estimate
Polar surface area: 82.1 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 2
Stereocentres: S, S, S, S, Sin SMILES atom order

Identifiers

CAS number

169534-85-4

SMILES

C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2CCCCC3=C(C(=O)[C@@]45C(=C(C(=O)O5)C)OC)C

InChIKey

SKYPPFSYUDCEQR-NMXNWEJOSA-N

InChI

InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22-,23+/m0/s1

Weigh it out

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

Work with Protostemotinine

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

Elsewhere

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