막사칼시톨

Maxacalcitol

HCID 6398761

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 103909-75-7
표준 SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
분자식: C26H42O4
평균 분자량: 418.6 g/mol
단동위원소 질량: 418.30830982

개요

Maxacalcitol is an organic molecular entity.

이름 및 식별자

우선 이름: Maxacalcitol
IUPAC: trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
현지명: 막사칼시톨
영어명: Maxacalcitol
분자식: C26H42O4
분자량: 418.61

이름 및 동의어

Maxacalcitol22-Oxacalcitriol103909-75-7PreziosOxarolmaxacalcitriol22-oxa-calcitriolSch 209579Sch-20957922-Oxa-1,25-dihydroxyvitamin D3DTXSID4048648N2UJM5NBF6

이름 더 보기

막사칼시톨MacalciferolOxacalcitriolD6-MaxacalcitolMaxacalcitol, 10 mM in DMSOMashacalcitol/MashacalcitolMaxacalcitol (22-Oxacalcitriol)22-Oxa-1α,25-dihydroxycholecalciferol(5Z,7E)-9,10-Seco-22-oxacholesta-5,7,10(19)-triene-1α,3β,25-triol(+)-(5Z,7E)-(1S,3R,20S)-20-(3-Hydroxy-3-methylbutyloxy)-9,10-secopregna-5,7,10(19)-triene-1,3-diol

SCH209579(+)-(5Z,7E,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol1,3-Cyclohexanediol, 4-methylene-5-((2E)-((1S,3aS,7aS)-octahydro-1-((1S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5Z)-1,25-Dihydroxy-22-oxavitamin D3(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diolDTXCID1028574maxacalcitolumRefChem:810671

데이터베이스 식별자

CAS: 103909-75-7
PubChem CID: 6398761
DTXSID: DTXSID4048648
ChEMBL: CHEMBL333950
ChEBI: CHEBI:31801
UNII: N2UJM5NBF6
EC Number: 686-295-2
Nikkaji: J277.782G

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 69.9 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 30
형식 전하: 0
복잡도: 691

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 122 ° · 122°
끓는 점: 581.4 · 581.4±50.0 °C(Predicted)
밀도: 1.09 · 1.09±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
용해도: DMSO에 용해됨
물리적 상태: 결정질 고체
산도 계수 (pKa): 14.43 · 14.43±0.40(Predicted)
색상: White to off-white
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
SMILES: [C@@H]1(O)C/C(=C/C=C2\CCC[C@@]3(C)[C@@]\2([H])CC[C@@H]3[C@@H](OCCC(O)(C)C)C)/C(=C)[C@@H](O)C1

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, P320, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 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. 2 (100%)

안전 데이터

신호 어: Danger
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H301

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 3건

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Drugs used to treat or prevent skin disorders or for the routine care of skin.

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.

응용 분야 · 2건

개요Maxacalcitol is the third synthetic vitamin D analog, after paricalcitol and doxercalciferol, to be marketed for the treatment of secondary hyperparathyroidism (SHPT) associated with chronic renal failure. It is a new vitamin D3 derivative with an oxygen atom in 22-position as main structural feature (22-oxacalcitriol, OCT). This vitamin D receptor agonist has a strong inhibitory effect on synthesis and secretion of parathyroid hormone in the setting of severe parathyroid hyperplasia. Maxacalcitol induced only minor effects on calcium and phosphate metabolism unlike an agent such as 1, 25(OH)2D3 that produced hypercalcemia and hyperphosphatemia. Maxacalcitol is.

용도22-Oxacalcitriol is the noncalcemic analogue of vitamine D and was found to suppress parathyroid hormone synthesis and secretion.

상·하류 제품 정보

상류 원료

Propanoic acid, 3-[(1S)-1-[(1S,3aS,4E,7aS)-4-[(2Z)-[(3S,5R)-3,5-bis[[(1,1-diMethylethyl)diMethylsilyl]oxy]-2-Methylenecyclohexylidene]ethylidene]octahydro-7a-Methyl-1H-inden-1-yl]ethoxy]-, ethyl este 메틸리튬

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]

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

上海策嵘生物科技有限公司[email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

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

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