(1R,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

• ChemBase编号: 156484
• 分子式: C53H83NO14
• 平均质量: 958.22442
• 单一同位素质量: 957.58135634
• SMILES: C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C[C@@H](OC(=O)C3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OCCO)C)/C)O)OC)C)C)/C)OC
• Canonical SMILES: OCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@H]([C@@H]1OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@@H](OC)/C(=C\C=C\C=C[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C
• InChI: InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/t32-,34-,35-,36-,38-,39+,40+,41?,43-,44+,45+,46-,48-,49+,53-/m1/s1
• InChIKey: HKVAMNSJSFKALM-FSMDPTPBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• IUPAC传统名: (1R,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• 别名: 依维莫司; CERTICAN®; Everolimus

登记号

• CAS号: 159351-69-6
• MDL号: MFCD07785165
• PubChem SID: 24846110; 162250622
• PubChem CID: 71312326

理论计算性质

• Acid pKa: 9.96375
• 质子受体: 13
• 质子供体: 3
• LogD (pH = 5.5): 7.4038496
• LogD (pH = 7.4): 7.4026814
• Log P: 7.4038644
• 摩尔折射率: 261.7067 cm^3
• 极化性: 102.04239 Å^3
• 极化表面积: 204.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 2
• 危险公开号: 48/25
• 安全公开号: 45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H372-H412
• GHS警示性声明: P273-P314
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• 级别: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C53H83NO14

详细说明

Sigma Aldrich - 07741

Analysis Note
精确浓度和有效期请见每个包装内的证书。
法律信息
CERTICAN 注册商标 Novartis AG