렉사칼시톨

Lexacalcitol

HCID 5288670CAS 131875-08-6

기본 정보

표준 SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: KLZOTDOJMRMLDX-YBBVPDDNSA-N
분자식: C29H48O4
평균 분자량: 460.7 g/mol
단동위원소 질량: 460.35526002

개요

Lexacalcitol is a solid. This compound belongs to the vitamin D and derivatives class of chemicals. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. It is known to target the vitamin D3 receptor.

이름 및 식별자

우선 이름: Lexacalcitol
IUPAC: trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
현지명: 렉사칼시톨
영어명: Lexacalcitol
분자식: C29H48O4
분자량: 460.69

이름 및 동의어

Lexacalcitol131875-08-6Lexacalcitol [INN](1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diolDTXSID108698079G3DCA3958(5Z,7E,20R)-20-((4-Ethyl-4-hydroxyhexyl)oxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol1alpha,25-(OH),-20-epi-22-oxa-24,26,27-trishomovitamin D(5Z,7E,20R)-20-((4-ETHYL-4-HYDROXYHEXYL)OXY)-9,10-SECOPREGNA-5,7,10(19)-TRIENE-1.ALPHA.,3.BETA.-DIOLlexacalcitolum(1R,3S,5Z)-5-((2E)-2-((1S,3aS,7aS)-1-((1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene)-4-methylidenecyclohexane-1,3-diolRefChem:799049

이름 더 보기

렉사칼시톨KH 106KH 1060Lenosacalcitol(1S*,3R*,5Z),7aalpha))-(5Z,7E,20R)-20-((4-Ethyl-4-hydroxyhexyl)oxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol1,3-Cyclohexanediol, 5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)-

DTXCID401511191KH1060KH-1060LexacalcideferolKH-106KH1065-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL(5Z,7E)-(1S,3R,20R)-26,27-dimethyl-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

데이터베이스 식별자

CAS: 131875-08-6
PubChem CID: 5288670
DTXSID: DTXSID10869807
ChEMBL: CHEMBL432600
UNII: 9G3DCA3958
Nikkaji: J596.935B

물성

구조 계산 물성

XLogP: 4.9
극성 표면적: 69.9 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 9
무거운 원자 수: 33
형식 전하: 0
복잡도: 734

실험 및 물리화학적 성질

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

물리화학적 성질

끓는 점: 600.3 · 600.3±55.0 °C(Predicted)
밀도: 1.07 · 1.07±0.1 g/cm3(Predicted)
저장 조건: -20 °C, · -20°C, protect from light, stored under nitrogen,unstable in solution, ready to use.
용해도: 에 용해됨DMSO
물리적 상태: 가루
산도 계수 (pKa): 14.43 · 14.43±0.40(Predicted)
색상: White to off-white

화학 및 산업

공급사39 곳

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

上海策嵘生物科技有限公司[email protected]

Henan Rane Chemical Co., Ltd.+86-18738066252 · [email protected]

武汉灵灵九生物科技有限公司15623309010

湖南瑞威尔生物科技有限公司15608648206 13297919155 · [email protected]

연결된 노트

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