세칼시페롤

Secalciferol

HCID 5283748CAS 55721-11-4

기본 정보

표준 SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12
InChIKey: FCKJYANJHNLEEP-XRWYNYHCSA-N
분자식: C27H44O3
평균 분자량: 416.6 g/mol
단동위원소 질량: 416.32904527

개요

(24R)-24,25-dihydroxycalciol is a seco-cholestane, a hydroxy seco-steroid and a hydroxycalciol. It has a role as a human metabolite.

이름 및 식별자

우선 이름: Secalciferol
IUPAC: (3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
현지명: 세칼시페롤
영어명: Secalciferol
분자식: C27H44O3
분자량: 416.64

이름 및 동의어

SECALCIFEROL55721-11-4Osteo D(24R)-HydroxycalcidiolSecalciferolum24(r),25-(oh)2d324(R),25-DihydroxycholecalciferolSecalciferolum [INN-Latin](24R)-24,25-dihydroxycholecalciferolCCRIS 8678Secalciferol [USAN:INN:BAN](3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

이름 더 보기

세칼시페롤Flkk-drVGFRVGFR2CD309osteod(24R)-24ro21-5816Stilbitol

Osteo D (TN)460029IUDA24(R),25-Dihydroxyvitamin D3SECALCIFEROL [INN]SECALCIFEROL [JAN]24R,25(OH)2D3SECALCIFEROL [USAN]Ro 21-5816

데이터베이스 식별자

CAS: 55721-11-4
PubChem CID: 5283748
DTXSID: DTXSID4021260
ChEMBL: CHEMBL1590076
ChEBI: CHEBI:28818
UNII: 460029IUDA
EC Number: 634-684-2
Nikkaji: J458.721I

물성

구조 계산 물성

XLogP: 5
극성 표면적: 60.7 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 30
형식 전하: 0
복잡도: 688

실험 및 물리화학적 성질

LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]

Physical DescriptionSolid

물리화학적 성질

녹는점: 63 · 63-65°C
끓는 점: 474.91 °C · 474.91°C (rough estimate)
밀도: 1.0362 · 1.0362 (rough estimate)
굴절률: 1.47 · 1.4700 (estimate)
저장 조건: -20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
용해도: DMSO에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 14.67 · 14.67±0.29(Predicted)
색상: White to off-white
생물학적 소스: synthetic
BRN: 4567039 · 4567039
안정성: 감광성, 온도 민감성
InChIKey: FCKJYANJHNLEEP-AOWQBJNISA-N
SMILES: CC(C)(O)[C@H](O)CC[C@H]([C@@H]1[C@]2(C)[C@]([H])(/C(=C/C=C3/C[C@@H](O)CCC/3=C)/CCC2)CC1)C

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311 (100%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
rtecs: VS2895000
ridadr: 2811
risk_code: 28
hazard_code: T+
safety_code: 28-36/37-45
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 3 OralSTOT RE 1 Oral
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

응용 분야

용도A labelled metabolite of Vitamin D, a possibly anti-inflammatory steroid.

공급사50 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]

연결된 노트

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