5-[({2-[(3S,3'R,7'aR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-4'-yl]ethyl}carbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase编号: 169071
• 分子式: C50H57N3O7S
• 平均质量: 844.06848
• 单一同位素质量: 843.39172218
• SMILES: [C@H]1(CC2=CCC3C(C2(CC1)C)CC1=C(C2(CCC31)O[C@H]1C([C@H]2C)N(CC(C1)C)CCNC(=S)Nc1ccc(c(c1)C(=O)O)c1c2c(oc3c1ccc(=O)c3)cc(cc2)O)C)O
• Canonical SMILES: CC1CN(CCNC(=S)Nc2ccc(c(c2)C(=O)O)c2c3ccc(=O)cc3oc3c2ccc(c3)O)C2[C@@H](C1)OC1([C@@H]2C)CCC2C(=C1C)CC1C2CC=C2C1(C)CC[C@@H](C2)O
• InChI: InChI=1S/C50H57N3O7S/c1-26-19-44-46(28(3)50(60-44)16-14-34-35-9-5-29-20-33(56)13-15-49(29,4)41(35)24-39(34)27(50)2)53(25-26)18-17-51-48(61)52-30-6-10-36(40(21-30)47(57)58)45-37-11-7-31(54)22-42(37)59-43-23-32(55)8-12-38(43)45/h5-8,10-12,21-23,26,28,33-35,41,44,46,54,56H,9,13-20,24-25H2,1-4H3,(H,57,58)(H2,51,52,61)/t26?,28-,33+,34?,35?,41?,44-,46?,49?,50?/m1/s1
• InChIKey: GQPGVGJBUKEEDT-PEHXGVIXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({2-[(3S,3'R,7'aR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-4'-yl]ethyl}carbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC传统名: 5-[({2-[(3S,3'R,7'aR)-3-hydroxy-3',6',10,11b-tetramethyl-2,3,3',3'a,4,5',6,6',6a,6b,7,7',7'a,8,11,11a-hexadecahydro-1H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-4'-yl]ethyl}carbamothioyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• 别名: Fluoresceinyl Cyclopamine; N-(5-Fluoresceinyl)-N'-(2-cyclopamineethyl)thiourea

登记号

• PubChem SID: 162263203
• PubChem CID: 45039265

理论计算性质

• Acid pKa: 3.561339
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 4.26743
• LogD (pH = 7.4): 3.3255541
• Log P: 4.28943
• 摩尔折射率: 255.3347 cm^3
• 极化性: 93.30461 Å^3
• 极化表面积: 140.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 190-192°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F530000

A fluorescent Cyclopamine derivative.