Paricalcitol

C₂₇H₄₄O₃CAS 131918-61-1416.65 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₇H₄₄O₃
Molar mass: 416.65 g/mol
Exact mass: 416.3290 Da
logP: 5.56Crippen estimate
Polar surface area: 60.7 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 5
Stereocentres: R, S, R, S, R, R, Rin SMILES atom order
Double bonds: E, EE/Z, in SMILES order

Hazards

Danger

H300 Fatal if swallowed72.5% of notifiers
H301+H311 Toxic if swallowed or in contact with skin27.5% of notifiers
H301 Toxic if swallowed27.5% of notifiers
H311 Toxic in contact with skin99.3% of notifiers
H330 Fatal if inhaled27.5% of notifiers
H351 Suspected of causing cancer67.6% of notifiers
H361 Suspected of damaging fertility or the unborn child71.8% of notifiers
H362 May cause harm to breast-fed children66.9% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure27.5% of notifiers

Aggregated from 142 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P262, P263, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P319, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

131918-61-1

SMILES

C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C

InChIKey

BPKAHTKRCLCHEA-UBFJEZKGSA-N

InChI

InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

Weigh it out

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

Names and synonyms

7 names

1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R,5Z)-
19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol, (1α,3β,7E,22E)-
(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-Octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
Zemplar
19-Nor-1,25-dihydroxyvitamin D2
1α,25-Dihydroxy-19-nor-vitamin D2
19-Nor-1α-25-dihydroxyvitamin D2

Work with Paricalcitol

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

1Alpha,25-Dihydroxyvitamin D260133-18-873 % similar 25-Hydroxyvitamin D21343-40-871 % similar Inecalcitol163217-09-258 % similar Doxercalciferol54573-75-056 % similar (+)-Vitamin D250-14-654 % similar Calcipotriol112828-00-953 % similar Calcipotriol112965-21-653 % similar Calcipotriol monohydrate147657-22-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Sarsasapogenin126-19-2 Dromostanolone enanthate13425-31-5 Calcitriol32222-06-3 Tacalcitol57333-96-7 Tigogenin77-60-1

Elsewhere

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