Calcipotriol monohydrate

C₂₇H₄₂O₄CAS 147657-22-5430.63 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₇H₄₂O₄
Molar mass: 430.63 g/mol
Exact mass: 430.3083 Da
logP: 4.27Crippen estimate
Polar surface area: 92.2 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 Fatal if swallowed75% of notifiers
H310 Fatal in contact with skin25% of notifiers
H311 Toxic in contact with skin25% of notifiers
H330 Fatal if inhaled25% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

147657-22-5

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.O

InChIKey

XBKHACNRWFKJNC-MANNPBRJSA-N

InChI

InChI=1S/C27H40O3.H2O/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;1H2/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

3 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-, hydrate (1:1), (1R,3S,5Z)-
9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, monohydrate, (1α,3β,5Z,7E,22E,24S)-
Calcipotriene hydrate

Work with Calcipotriol monohydrate

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.

Calcipotriol112965-21-6Anhydrous Calcipotriol112828-00-9Anhydrous

Similar compounds

Doxercalciferol54573-75-079 % similar 1Alpha,25-Dihydroxyvitamin D260133-18-873 % similar Alfacalcidol41294-56-864 % similar Tacalcitol57333-96-764 % similar Calcitriol32222-06-363 % similar Maxacalcitol103909-75-760 % similar (+)-Vitamin D250-14-658 % similar 25-Hydroxyvitamin D21343-40-854 % similar

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

Same formula

(+)-Hecogenin467-55-0 Ruscogenin472-11-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook