chempirical

Maxacalcitol

C26H42O4CAS 103909-75-7418.62 g/mol

Open in Covalent MOL file
OOHHOHO
AlcoholAlkeneEther

Properties

Molecular formula
C26H42O4
Molar mass
418.62 g/mol
Exact mass
418.3083 Da
Melting point
122 °C
logP
4.69Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
6
Stereocentres
S, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
103909-75-7
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
DTXXSJZBSTYZKE-ZDQKKZTESA-N
InChI
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
  • 1,3-Cyclohexanediol, 4-methylene-5-[2-[octahydro-1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, [1S-[1α(R*),3aβ,4E(1S*,3R*,5Z),7aα]]-
  • 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
  • (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • 22-Oxacalcitriol
  • 22-Oxa-1α,25-dihydroxyvitamin D3
  • 22-Oxa-1,25-dihydroxyvitamin D3
  • MC 1275
  • 1α,25-Dihydroxy-22-oxavitamin D3
  • OCT
  • Sch 209579
  • Prezios
  • OCT (steroid)
  • Oxarol

Work with Maxacalcitol

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

Calcitriol32222-06-376 % similar Tacalcitol57333-96-767 % similar Alfacalcidol41294-56-865 % similar Doxercalciferol54573-75-065 % similar 1α,25-Dihydroxyvitamin D260133-18-863 % similar Calcipotriol112828-00-962 % similar Calcipotriol112965-21-662 % similar Calcipotriol monohydrate147657-22-560 % similar

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

Same formula

Dinonyl 1,2-benzenedicarboxylate84-76-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook