CAS 117855-87-5 Ccris 3066 (HCID 6440822)

基本情報

CAS: 117855-87-5
標準SMILES: C=C/C=C\C1C2/C=C/CC(=O)O[C@@]34C[C@@H](C)[C@]5(O)C6C=C(C)C(=O)[C@@]6(O)CC(CO)=C[C@H]5[C@@H]3[C@@]4(C)COC(=O)C2C2C(/C=C/C=C/C=C/CCC)C12
InChIKey: RTRLXYBQXKHELY-MNPGUSKJSA-N
分子式: C44H54O8
平均分子量: 710.9 g/mol
単同位体質量: 710.38186868

名称と識別子

優先名称: Ccris 3066
IUPAC: (1S,5E,16S,17R,18S,22R,27R,28R)-8-[(1Z)-buta-1,3-dienyl]-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-10-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.09,11.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione
英語名: 12-deoxy-16-hydroxyphorbol-4'-(12',14'-butadienyl)-6'-(16',18',20'-nonatrienyl)-bicyclo(3.1.0)hexane-(13-O)-2'-(carboxylate)-(16-O)-3'-(8'-butenoic-10')ate
分子式: C44H54O8
分子量: 710.89

名称と別名

117855-87-5CCRIS 3066DHPB12-Deoxy-16-hydroxyphorbol-4'-(12',14'-butadienyl)-6'-(16',18',20'-nonatrienyl)-bicyclo(3.1.0)hexane-(13-O)-2'-(carboxylate)-(16-O)-3'-(8'-butenoic-10')ateSCHEMBL2940628412-Deoxy-16-hydroxyphorbol-(4'-(12',14'-butadienyl)-6'-(16',18',20'-nonatrienyl)bicycle(3.1.0)hexane-(13-0)-2'-(carboxylate)-(16-0)-3'-butenoic-10')ate12-DEOXY-16-HYDROXYPHORBOL-4'-[12',14'-BUTADIENYL]-6'-[16',18',20'-NONATRIENYL]- BICYCLE[3.1.0]HEXANE-(13-0)-2'-[CARBOXYLATE]-(16-0)-3'-BUTENOIC-10']ATE1H,4H-Azuleno[4'',5'':5',6']benzo[1',2':1,3]cyclopropa[1,2-b]cyclopropa[4,5]cyclopenta[1,2-g][1,5]dioxacyclododecin-2,8,14(4aH)-trione, 18-(1Z)-1,3-butadien-1-yl-1a,1b,4b,4c,7,7a,10a,10b,11,12,15,17a,18,18a-tetradecahydro-7a,10b-dihydroxy-6-(hydroxymethyl)-4a,9,11-trimethyl-1-(1E,3E,5E)-1,3,5-nonatr...

データベース識別子

CAS: 117855-87-5
PubChem CID: 6440822

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: 8
重原子数: 52
形式電荷: 0
複雑度: 1,730

化合物ノート

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