25-Hydroxy-7-dehydrocholesterol

HCID 9908983CAS 22145-68-2

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Grundinformationen

Standard-SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JJFYNCJHSCTBPW-TVQCKQBJSA-N
Summenformel: C27H44O2
Durchschnittliche Molmasse: 400,6 g/mol
Monoisotopische Masse: 400,33413065

Überblick

Cholesta-5,7-dien-3beta,25-diol is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a C27-steroid, a 3beta-hydroxy-Delta(5)-steroid, a 25-hydroxy steroid and a cholestanoid. It is functionally related to a cholesta-5,7-dien-3beta-ol.

Namen und Bezeichner

Bevorzugter Name: 25-Hydroxy-7-dehydrocholesterol
IUPAC: (3S,9S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Englischer Name: 25-HydroxyprovitaMin D3
Summenformel: C27H44O2
Molmasse: 400.65

Namen und Synonyme

25-Hydroxy-7-dehydrocholesterol22145-68-225-Hydroxyprovitamin D3cholesta-5,7-diene-3beta,25-diol7-Dehydro-25-hydroxycholesterol9A664165GR25-Hydroxy-7-dehydrocholesterol, (-)-DTXSID40130460325-hydroxy-7-DHCRefChem:89886DTXCID401734614814-652-6

Weitere Namen anzeigen

Calcitadiol EP Impurity Bcholesta-5,7-diene-3β,25-diolCholesta-5,7-diene-3B,25-diol,25-Hydroxy 7-DehydrocholesterolCholesta-5,7-diene-3,25-diol, (3β)-Calcifediol Monohydrate EP Impurity B

Calcifediol EP Impurity BImpurity B of CalcifediolUNII-9A664165GR(3beta)-cholesta-5,7-diene-3,25-diolCholesta-5,7-diene-3,25-diol, (3beta)-(3S,9S,10R,13R,14R,17R)-17-((R)-6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(1R,3aR,7S,9aR,9bS,11aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-olCalcifediol Impurity 13

Datenbank-Bezeichner

CAS: 22145-68-2
PubChem CID: 9908983
DTXSID: DTXSID401304603
ChEBI: CHEBI:137057
UNII: 9A664165GR
EC Number: 814-652-6
Nikkaji: J851.786J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,2
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 29
Formalladung: 0
Komplexität: 689

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-171 °C
Siedepunkt: 527 · 527.0±43.0 °C(Predicted)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
pka: 14.91 · 14.91±0.70(Predicted)
InChIKey: JJFYNCJHSCTBPW-JDBQHWKHNA-N
SMILES: C[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)CC4=CC=C3[C@]1([H])CC[C@]2([H])[C@H](C)CCCC(O)(C)C)C |&1:1,4,6,9,16,20,22,r|

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.