HCID5281058

Previtamin D3

(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

C27H44O384.6 g/molCAS 1173-13-3

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IDENTITY

结构与身份

标准SMILES: CC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIKey: YUGCAAVRZWBXEQ-WHTXLNIXSA-N
分子式: C27H44O
平均分子量: 384.6 g/mol
单同位素质量: 384.33921602

COMPUTED

结构计算性质

已同步

XLogP: 7.7
极性表面积: 20.2 Å²
氢键供体: 1
氢键受体: 1
可旋转键: 7
重原子: 28
形式电荷: 0
复杂度: 622

GHS

GHS分类

GHS Classification

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]；H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

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.

HAZARDS

危害信息

Hazard Classes and Categories

Acute Tox. 2 (100%)；Acute Tox. 2 (100%)；Acute Tox. 2 (100%)；STOT RE 2 (100%)

ALIASES

名称与别名

共 48 条

previtamin D3Previtamin D(3)1173-13-3PrecholecalciferolPrecalciferolPrevitamin Dpre-vitamin D3(6Z)-tacalciolHDA46400N5(6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-olCHEBI:8403DTXSID90862573(3S,6Z)-9,10-secocholesta-5(10),6,8-trien-3-oltachysterol(3)RefChem:868495DTXCID401527057(1S)-3-((Z)-2-((1R,7aR)-7a-methyl-1-((2R)-6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl)-4-methylcyclohex-3-en-1-ol1,25-dihydroxy-3-epi-19-nor-previtamin D3214-634-2Previtamin D3 (>80%)

REACTIONS

相关反应

10 条

uspto-grants-1995_06 · 10.6084/m9.figshare.5104873.v1 · US05422099

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uspto-grants-1992_10 · 10.6084/m9.figshare.5104873.v1 · US05157135

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uspto-grants-1996_08 · 10.6084/m9.figshare.5104873.v1 · US05543016

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uspto-grants-1996_08 · 10.6084/m9.figshare.5104873.v1 · US05543016

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uspto-grants-1992_02 · 10.6084/m9.figshare.5104873.v1 · US05087709

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uspto-grants-1992_02 · 10.6084/m9.figshare.5104873.v1 · US05087709

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uspto-grants-1995_03 · 10.6084/m9.figshare.5104873.v1 · US05395829

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uspto-grants-1993_03 · 10.6084/m9.figshare.5104873.v1 · US05194248

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