CAS 59086-92-9 Phorbol 12-tiglate 13-decanoate (HCID 5281391)

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基本情報

CAS: 59086-92-9
標準SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
InChIKey: QWYNFKKVBDGBLL-KFWZAFQTSA-N
分子式: C35H52O8
平均分子量: 600.8 g/mol
単同位体質量: 600.36621861

概要

Phorbol 13-decanoate 12-tiglate is a tertiary alpha-hydroxy ketone, a phorbol ester and a decanoate ester.

名称と識別子

優先名称: Phorbol 12-tiglate 13-decanoate
IUPAC: [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

名称と別名

Phorbol 12-tiglate 13-decanoatephorbol 13-decanoate 12-tiglate59086-92-9CHEBI:28366DTXSID101303725(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(((2E)-2-methylbut-2-enoyl)oxy)-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa(3,4)benzo(1,2-e)azulen-9a-yl decanoateRefChem:173472DTXCID601733755Phorbol caprate, tiglatePhorbol monodecanoate mono(2-methylcrotonate), (E)-NSC 262642

名称をさらに表示

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-decanoate 9-(2-methylcrotonate)CHEMBL358601012-o-tigloylphorbol-13-decanoate12-O-tigloyl-phorbol-13-decanoateC09157Q27103656[dihydroxy-(hydroxymethyl)-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] decanoate(1bS,4aR,7aS,7bS,8R,9R)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate

物性

構造計算による物性

XLogP: 5.6
極性表面積: 130 Å²
水素結合供与体数: 3
水素結合受容体数: 8
回転可能結合数: 14
重原子数: 43
形式電荷: 0
複雑度: 1,210

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 2 (100%)

化合物ノート

読み込み中…

Phorbol 12-tiglate 13-decanoate