25-Hydroxy-7-dehydrocholesterol

HCID 9908983

기본 정보

CAS: 22145-68-2
표준 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
분자식: C27H44O2
평균 분자량: 400.6 g/mol
단동위원소 질량: 400.33413065

개요

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.

이름 및 식별자

우선 이름: 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
영어명: 25-HydroxyprovitaMin D3
분자식: C27H44O2
분자량: 400.65

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 6.2
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 29
형식 전하: 0
복잡도: 689

물리화학적 성질

녹는점: 169 · 169-171 °C
끓는 점: 527 · 527.0±43.0 °C(Predicted)
밀도: 1.05 · 1.05±0.1 g/cm3(Predicted)
산도 계수 (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|

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 2 (100%)

안전 데이터

신호 어: Danger
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H300

화학 및 산업

응용 분야

용도25-Hydroxyprovitamin D3 (Chloesterol Impurity 6) is an impurity of Calcifediol (C125700) which is a metabolite of Vitamin D.

일반 설명25-HydroxyprovitaMin D3 (25-OH-7-DHC) is a by-product produced during the synthesis of calcidiol. Calcifediol is a drug used to treat vitamin D deficiency.