(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
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기본 정보

CAS
1260149-80-1
표준 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
분자식
C27H44O
평균 분자량
384.6 g/mol
단동위원소 질량
384.33921602

개요

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이름 및 식별자

우선 이름
(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

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
7.9
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
6
무거운 원자 수
28

실험 및 물리화학적 성질

Physical DescriptionSolid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 2 (100%)

화학 및 산업

약리 정보

Cellular LocationsExtracellular

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