Ergosterol

C₂₈H₄₄OCAS 57-87-4396.66 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₈H₄₄O
Molar mass: 396.66 g/mol
Exact mass: 396.3392 Da
Density: 1.04 g/mL
Melting point: 170 °C
Boiling point: 250 °C (at 0.01 Torr)
logP: 7.33Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4
Stereocentres: R, R, R, R, S, R, S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

57-87-4

SMILES

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey

DNVPQKQSNYMLRS-APGDWVJJSA-N

InChI

InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

Weigh it out

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

Names and synonyms

11 names

Ergosta-5,7,22-trien-3-ol, (3β,22E)-
(3β,22E)-Ergosta-5,7,22-trien-3-ol
Ergosterin
Provitamin D2
Provitamin D
24-Methylcholesta-5,7,22-trien-3β-ol
24R-Methylcholesta-5,7,22E-trien-3β-ol
24α-Methyl-22E-dehydrocholesterol
(24R)-Ergosta-5,7,22-trien-3β-ol
(22E,24R)-Ergosta-5,7,22-trien-3β-ol
3β-Hydroxyergosta-5,7,22-triene

Work with Ergosterol

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

7-Dehydrocholesterol434-16-266 % similar Stigmasterol83-48-751 % similar Spinasterol481-18-550 % similar Doxercalciferol54573-75-045 % similar Pregnenolone145-13-142 % similar Campesterol474-62-442 % similar Androstenediol521-17-539 % similar Paricalcitol131918-61-139 % similar

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

Same formula

(+)-Vitamin D250-14-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia