CAS 1260149-80-1 (1S,3Z)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol (HCID 12303099)

部分構造検索類似構造を探す

基本情報

CAS: 1260149-80-1
標準SMILES: C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C
InChIKey: QYSXJUFSXHHAJI-YYJGPZIQSA-N
分子式: C27H44O
平均分子量: 384.6 g/mol
単同位体質量: 384.33921602

概要

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名称と識別子

優先名称: (1S,3Z)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
IUPAC: (1S,3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

名称と別名

1260149-80-1(1S,3Z)-3-(2-((1R,4E,7aR)-7a-methyl-1-((2R)-6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene)ethylidene)-4-methylidenecyclohexan-1-ol(1S,3Z)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-olRefChem:394153112-123-85,6-trans-Vitamin D35,6-trans-CholecalciferolSCHEMBL10034116QYSXJUFSXHHAJI-YYJGPZIQSA-N(1S,3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol(1S,3E)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-Cyclohexanol

データベース識別子

CAS: 1260149-80-1、22350-41-0
PubChem CID: 12303099
EC Number: 112-123-8

物性

構造計算による物性

XLogP: 7.9
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 6
重原子数: 28
形式電荷: 0
複雑度: 610

実験および物理化学的性質

Physical DescriptionSolid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 2 (100%)

化学と産業

薬理情報

Cellular LocationsExtracellular

化合物ノート

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