chempirical

Tachysterol3

C27H44OCAS 17592-07-3384.65 g/mol

Open in Covalent MOL file
HO
AlcoholAlkene

Properties

Molecular formula
C27H44O
Molar mass
384.65 g/mol
Exact mass
384.3392 Da
logP
7.62Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
7
Stereocentres
R, R, R, R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES 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
17592-07-3
SMILES
CC1=C(/C=C/C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIKey
YUGCAAVRZWBXEQ-FMCTZRJNSA-N
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 3-Cyclohexen-1-ol, 3-[(1E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]-2,3,3a,6,7,7a-hexahydro-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-, (1S)-
  • 9,10-Secocholesta-5(10),6,8-trien-3-ol, (3β,6E)-
  • (1S)-3-[(1E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-Dimethylhexyl]-2,3,3a,6,7,7a-hexahydro-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-3-cyclohexen-1-ol

Work with Tachysterol3

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

Alfacalcidol41294-56-844 % similar Cholesterol57-88-544 % similar 6-Ketocholestanol1175-06-043 % similar Calcifediol19356-17-340 % similar 22-Dihydroergocalciferol511-28-439 % similar Cholestanol80-97-739 % similar Cholestanone26264-62-035 % similar Inecalcitol163217-09-235 % similar

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

Same formula

7-Dehydrocholesterol434-16-2 Cholestenone601-57-0 Vitamin D367-97-0

Elsewhere

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