Calcipotriol

C₂₇H₄₀O₃CAS 112828-00-9412.61 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₇H₄₀O₃
Molar mass: 412.61 g/mol
Exact mass: 412.2977 Da
Melting point: 166–168 °C
logP: 5.09Crippen estimate
Polar surface area: 60.7 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 5
Stereocentres: R, R, R, S, S, R, Sin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H300+H310 Fatal if swallowed or in contact with skin16.7% of notifiers
H300 Fatal if swallowed83.3% of notifiers
H310 Fatal in contact with skin50% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H317 May cause an allergic skin reaction16.7% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H330 Fatal if inhaled33.3% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child16.7% of notifiers
H362 May cause harm to breast-fed children16.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P263, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

112828-00-9

SMILES

C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

InChIKey

LWQQLNNNIPYSNX-UROSTWAQSA-N

InChI

InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

10 names

1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)-
9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, (1α,3β,5Z,7E,22E,24S)-
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol
MC 903
Dovonex
Daivonex
Calcipotriene
Calciptriol
Psorcutan
PRI 2201

Work with Calcipotriol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Calcipotriol monohydrate147657-22-5Hydrate Calcipotriol112965-21-6

Similar compounds

Doxercalciferol54573-75-083 % similar 1Alpha,25-Dihydroxyvitamin D260133-18-876 % similar Alfacalcidol41294-56-867 % similar Tacalcitol57333-96-767 % similar Calcitriol32222-06-366 % similar Maxacalcitol103909-75-762 % similar (+)-Vitamin D250-14-660 % similar 25-Hydroxyvitamin D21343-40-856 % similar

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

Same formula

Testosterone cypionate58-20-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook