(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-14-yl decanoate

• ChemBase编号: 155376
• 分子式: C30H46O7
• 平均质量: 518.68204
• 单一同位素质量: 518.32435381
• SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]2[C@@]1(C2(C)C)O)O)C
• Canonical SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(O)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C30H46O7/c1-6-7-8-9-10-11-12-13-23(32)37-26-19(3)29(35)21(24-27(4,5)30(24,26)36)15-20(17-31)16-28(34)22(29)14-18(2)25(28)33/h14-15,19,21-22,24,26,31,34-36H,6-13,16-17H2,1-5H3/t19-,21+,22-,24-,26-,28-,29-,30-/m1/s1
• InChIKey: LXYSVTVLQYLWKR-LKSXOGJWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-14-yl decanoate
• IUPAC传统名: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-14-yl decanoate
• 别名: Phorbol 12-decanoate

登记号

• CAS号: 76423-68-2
• MDL号: MFCD00056373
• PubChem SID: 162249514
• PubChem CID: 22845795

理论计算性质

• Acid pKa: 12.506612
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.472759
• LogD (pH = 7.4): 3.4727557
• Log P: 3.4727592
• 摩尔折射率: 141.7628 cm^3
• 极化性: 55.92318 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: liquid

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 particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C30H46O7

详细说明

Sigma Aldrich - P4901

包装
Sealed ampule.