(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-({[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-4,12,12,15-tetramethyl-14-(nonanoyloxy)-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-13-yl nonanoate

• ChemBase编号: 134105
• 分子式: C47H68O11
• 平均质量: 809.03622
• 单一同位素质量: 808.476163
• SMILES: CCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)COC(=O)Cc2ccc(c(c2)OC)O)[C@H]2[C@@]1(C2(C)C)OC(=O)CCCCCCCC)O)C
• Canonical SMILES: CCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)CCCCCCCC)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(COC(=O)Cc1ccc(c(c1)OC)O)C[C@]1([C@H]3C=C(C1=O)C)O)O
• InChI: InChI=1S/C47H68O11/c1-8-10-12-14-16-18-20-38(49)57-43-31(4)46(54)34(41-44(5,6)47(41,43)58-39(50)21-19-17-15-13-11-9-2)25-33(28-45(53)37(46)24-30(3)42(45)52)29-56-40(51)27-32-22-23-35(48)36(26-32)55-7/h22-26,31,34,37,41,43,48,53-54H,8-21,27-29H2,1-7H3/t31-,34+,37-,41-,43-,45-,46-,47-/m1/s1
• InChIKey: FNUXVHZLPOXMCA-WARQNWORSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-({[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-4,12,12,15-tetramethyl-14-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-13-yl nonanoate
• IUPAC传统名: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-({[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-4,12,12,15-tetramethyl-14-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-13-yl nonanoate
• 别名: PDNHV; Phorbol 12,13-dinonanoate 20-homovanillate

登记号

• MDL号: MFCD02684410
• PubChem SID: 162228382; 24898086
• PubChem CID: 16219813

理论计算性质

• Acid pKa: 9.9353485
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 8.651477
• LogD (pH = 7.4): 8.650236
• Log P: 8.651492
• 摩尔折射率: 220.8637 cm^3
• 极化性: 87.35104 Å^3
• 极化表面积: 165.89 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: acetone: soluble; chloroform: soluble; DMSO: soluble; ethanol: soluble; methanol: soluble

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 26/27/28-36/37/38
• 安全公开号: 26-27-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H315-H319-H330-H335
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

详细说明

Sigma Aldrich - P0234

Biochem/physiol Actions
Resiniferatoxin-type vanilloid phorbol ester with capsaicin-like selectivity for the vanilloid receptor.
Legal Information
Sold in France, Germany, Great Britain and Switzerland under a patent license, restricted to research use only, from Procyon Pharmaceuticals, Inc.