(1S,3S,7R,11S,12S,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl octa-2,4-dienoate

• ChemBase编号: 155755
• 分子式: C47H68O17
• 平均质量: 905.03262
• 单一同位素质量: 904.44565072
• SMILES: CCC/C=C/C=C/C(=O)O[C@@H]1[C@]2(O[C@@H](C/C/1=C\C(=O)OC)C[C@@H](OC(=O)C[C@@H](C[C@H]1O[C@](C([C@H](C1)OC(=O)C)(C)C)(C[C@H]1O[C@@H](/C=C\C2(C)C)C/C(=C\C(=O)OC)/C1)O)O)[C@H](O)C)O
• Canonical SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@@H]2O[C@@]1(O)C(C)(C)/C=C\[C@@H]1O[C@@H](C/C(=C/C(=O)OC)/C1)C[C@]1(O)O[C@H](C[C@H](CC(=O)O[C@H](C2)[C@H](O)C)O)C[C@@H](C1(C)C)OC(=O)C
• InChI: InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
• InChIKey: MJQUEDHRCUIRLF-KNUVDIFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,7R,11S,12S,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^3,^7.1^1^1,^1^5]nonacos-8-en-12-yl octa-2,4-dienoate
• IUPAC传统名: (1S,3S,7R,11S,12S,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^3,^7.1^1^1,^1^5]nonacos-8-en-12-yl octa-2,4-dienoate
• 别名: Bryostatin 1

登记号

• CAS号: 83314-01-6
• MDL号: MFCD00893832
• PubChem SID: 24891991; 162249893
• PubChem CID: 22524140

理论计算性质

• Acid pKa: 10.585157
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 5.0399866
• LogD (pH = 7.4): 5.039707
• Log P: 5.0399904
• 摩尔折射率: 233.0506 cm^3
• 极化性: 91.74598 Å^3
• 极化表面积: 240.11 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble; ethanol: soluble
• 外观: white solid

安全信息

• RTECS编号: EH9455000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99%
• Empirical Formula (Hill Notation): C47H68O17

详细说明

Sigma Aldrich - B7431

Biochem/physiol Actions
Macrolactone isolated from the marine bryozoan Bugula neritina that initially activates and subsequently down-regulates protein kinase C (PKC). More potent than phorbol myristate acetate for translocating PKCδ and ε.
Other Notes
Binds to glass and plastic in aqueous solutions