(2R,3S,4R,6R)-6-{[(2S,4R,5S)-2-{4-[(4Z,6Z,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate

• ChemBase编号: 132555
• 分子式: C46H75NO14
• 平均质量: 866.086
• 单一同位素质量: 865.51875609
• SMILES: CCC1C(C(C/C(=C\C=C/C(C(OC(=O)/C(=C\C(=C/C(C1O)C)\C)/OC)C(C)C(C(C)[C@@]1(C[C@H]([C@@H](C(O1)/C=C/C)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O)N)O)O)O)OC)/C)C)O
• Canonical SMILES: C/C=C/C1O[C@@](O)(C[C@H]([C@@H]1C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=O)N)C(C(C(C1OC(=O)/C(=C\C(=C/C(C)C(O)C(C(C(C/C(=C\C=C/C1OC)/C)C)O)CC)\C)/OC)C)O)C
• InChI: InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+/t26?,27?,28-,29?,30?,31-,32?,33-,34?,35?,37-,38+,39?,40?,41?,42?,43-,46+/m1/s1
• InChIKey: DJZCTUVALDDONK-RIZUKJEYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,6R)-6-{[(2S,4R,5S)-2-{4-[(4Z,6Z,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate
• IUPAC传统名: (2R,3S,4R,6R)-6-{[(2S,4R,5S)-2-{4-[(4Z,6Z,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate
• 别名: Folimycin; Concanamycin A

登记号

• CAS号: 80890-47-7
• MDL号: MFCD00210037
• Beilstein号: 3560277
• PubChem SID: 24893186; 162226832
• PubChem CID: 71308575

理论计算性质

• Acid pKa: 11.676701
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 5.5929136
• LogD (pH = 7.4): 5.5928907
• Log P: 5.5929136
• 摩尔折射率: 232.6526 cm^3
• 极化性: 91.369026 Å^3
• 极化表面积: 225.92 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: CB9732000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 3462
• 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
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H319-H330
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥70% (HPLC)

详细说明

Sigma Aldrich - C9705

Biochem/physiol Actions
Cytotoxic. Inhibits acidification of organelles and perforin-mediated cytotoxicity.