Tussilagone

C₂₃H₃₄O₅CAS 104012-37-5390.52 g/mol

Open in Covalent MOL file

Alkene Ester Ketone

Properties

Molecular formula: C₂₃H₃₄O₅
Molar mass: 390.52 g/mol
Exact mass: 390.2406 Da
logP: 4.26Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 6
Stereocentres: R, S, S, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

104012-37-5

SMILES

C=C1[C@H](OC(=O)/C=C(C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12

InChIKey

CFUPNMDNSQIWBB-UUVDBSHOSA-N

InChI

InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1

Weigh it out

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

Names and synonyms

3 names

2-Pentenoic acid, 3-methyl-, (1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (2E)-
2-Pentenoic acid, 3-methyl-, 1-[1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1α(S*),3aβ,5β(E),7α,7aα]]-
L 652469

Work with Tussilagone

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

Same formula

Digoxigenin1672-46-4 Latanoprost acid41639-83-2 Periplogenin514-39-6 Mevastatin73573-88-3 Treprostinil81846-19-7

Elsewhere

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