Kirenol

C20H34O4CAS 52659-56-0338.49 g/mol

Open in Covalent MOL file
HOOHOHOH
AlcoholAlkene

Properties

Molecular formula
C20H34O4
Molar mass
338.49 g/mol
Exact mass
338.2457 Da
Melting point
201–202 °C
logP
2.25Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
3
Stereocentres
R, S, S, R, S, R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
52659-56-0
SMILES
C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12
InChIKey
NRYNTARIOIRWAB-JPDRSCFKSA-N
InChI
InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 1,7-Phenanthrenedimethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-, (α7R,1R,3S,4aS,4bR,7S,10aS)-
  • 1,7-Phenanthrenedimethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-, [1R-[1α,3β,4aα,4bβ,7α(R*),10aβ]]-
  • (α7R,1R,3S,4aS,4bR,7S,10aS)-1,2,3,4,4a,4b,5,6,7,9,10,10a-Dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-1,7-phenanthrenedimethanol

Work with Kirenol

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

Darutoside59219-65-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3-Bis(tert-butylperoxyisopropyl)benzene2212-81-9 Bis(tert-butylperoxyisopropyl)benzene25155-25-3 Aphidicolin38966-21-1 12-(2-Methylprop-2-enoyloxy)dodecyl 2-methylprop-2-enoate72829-09-5

Elsewhere

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