(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1,2-13C2)ethyl]-33-[(1R,2R)-1-hydroxy-2-(13C)methyl(1,2,3,4,5,6-13C6)hex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonakis(13C)methyl-6,9,18,24-tetrakis[2-(13C)methyl(1,2,3-13C3)propyl]-3,21-bis[(1,2,3-13C3)propan-2-yl](2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33-13C22)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

• ChemBase编号: 157662
• 分子式: C62H111N11O12
• 平均质量: 1264.15583996
• 单一同位素质量: 1264.049368
• SMILES: [13CH3][13CH2][13C@@H]1[13C](=O)N([13CH2][13C](=O)N([13C@H]([13C](=O)N[13C@@H]([13C](=O)N([13C@H]([13C](=O)N[13C@H]([13C](=O)N[13C@@H]([13C](=O)N([13C@H]([13C](=O)N([13C@@H]([13C](=O)N([13C@H]([13C](=O)N([13C@H]([13C](=O)N1)[13C@@H]([13C@H]([13CH3])[13CH2]/[13CH]=[13CH]/[13CH3])O)[13CH3])[13CH]([13CH3])[13CH3])[13CH3])[13CH2][13CH]([13CH3])[13CH3])[13CH3])[13CH2][13CH]([13CH3])[13CH3])[13CH3])[13CH3])[13CH3])[13CH2][13CH]([13CH3])[13CH3])[13CH3])[13CH]([13CH3])[13CH3])[13CH2][13CH]([13CH3])[13CH3])[13CH3])[13CH3]
• Canonical SMILES: [13CH3]/[13CH]=[13CH]/[13CH2][13C@H]([13C@H]([13C@H]1[13C](=O)N[13C@H]([13CH2][13CH3])[13C](=O)N([13CH3])[13CH2][13C](=O)N([13CH3])[13C@@H]([13CH2][13CH]([13CH3])[13CH3])[13C](=O)N[13C@H]([13CH]([13CH3])[13CH3])[13C](=O)N([13CH3])[13C@@H]([13CH2][13CH]([13CH3])[13CH3])[13C](=O)N[13C@H]([13C](=O)N[13C@@H]([13C](=O)N([13C@H]([13C](=O)N([13C@@H]([13C](=O)N([13C@H]([13C](=O)N1[13CH3])[13CH]([13CH3])[13CH3])[13CH3])[13CH2][13CH]([13CH3])[13CH3])[13CH3])[13CH2][13CH]([13CH3])[13CH3])[13CH3])[13CH3])[13CH3])O)[13CH3]
• InChI: InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1,23+1,24+1,25+1,26+1,27+1,28+1,29+1,30+1,31+1,32+1,33+1,34+1,35+1,36+1,37+1,38+1,39+1,40+1,41+1,42+1,43+1,44+1,45+1,46+1,47+1,48+1,49+1,50+1,51+1,52+1,53+1,54+1,55+1,56+1,57+1,58+1,59+1,60+1,61+1,62+1
• InChIKey: PMATZTZNYRCHOR-IEDDGABHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1,2-^1^3C₂)ethyl]-33-[(1R,2R)-1-hydroxy-2-(^1^3C)methyl(1,2,3,4,5,6-^1^3C₆)hex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonakis(^1^3C)methyl-6,9,18,24-tetrakis[2-(^1^3C)methyl(1,2,3-^1^3C₃)propyl]-3,21-bis[(1,2,3-^1^3C₃)propan-2-yl](2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33-^1^3C₂₂)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
• IUPAC传统名: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1,2-^1^3C₂)ethyl]-33-[(1R,2R)-1-hydroxy-2-(^1^3C)methyl(1,2,3,4,5,6-^1^3C₆)hex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonakis(^1^3C)methyl-6,9,18,24-tetrakis[2-(^1^3C)methyl(1,2,3-^1^3C₃)propyl]-3,21-bis[(1,2,3-^1^3C₃)propan-2-yl](2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33-^1^3C₂₂)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
• 别名: Cyclosporin A-13C62 solution

登记号

• EC号: 200-835-2
• MDL号: MFCD19704816
• PubChem SID: 162251799
• PubChem CID: 71312582

理论计算性质

• Acid pKa: 11.825702
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 3.6381571
• LogD (pH = 7.4): 3.6381428
• Log P: 3.6381574
• 摩尔折射率: 327.1417 cm^3
• 极化性: 127.97144 Å^3
• 极化表面积: 278.8 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 2 °C; 35.6 °F
• 质量偏移: M+62

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 11-20/21/22-36
• 安全公开号: 16-36/37
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332
• GHS警示性声明: P210-P280-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 浓度: 25 μg/mL in acetonitrile
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C62H111N11O12

详细说明

Sigma Aldrich - 32489

General description
Certan Vial
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC