(4R)-4-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(6-{[(2R)-1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]carbamoyl}-3-[(6-{[(2R)-1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]carbamoyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-5-(tert-butoxy)-5-oxopentanoic acid

• ChemBase编号: 208440
• 分子式: C69H107N3O25
• 平均质量: 1378.59298
• 单一同位素质量: 1377.71936594
• SMILES: C12=CC(=O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@@H]2C[C@@](C(=O)N[C@@H](C(=O)OC(C)(C)C)CCC(=O)O)(CC1)C)C)C)(CCC1[C@@]3(CC[C@H](C1(C)C)OC1C(C(C(C(O1)C(=O)N[C@@H](C(=O)OC(C)(C)C)CCC(=O)O)O)O)OC1OC(C(C(C1O)O)O)C(=O)N[C@@H](C(=O)OC(C)(C)C)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CC[C@H](C(=O)OC(C)(C)C)NC(=O)C1OC(O[C@@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@](C)(CC2)C(=O)N[C@@H](C(=O)OC(C)(C)C)CCC(=O)O)C)C)C)C(C(C1O)O)OC1OC(C(=O)N[C@@H](C(=O)OC(C)(C)C)CCC(=O)O)C(C(C1O)O)O
• InChI: InChI=1S/C69H107N3O25/c1-61(2,3)95-55(87)35(17-20-41(74)75)70-53(85)49-45(81)44(80)48(84)58(92-49)94-51-47(83)46(82)50(54(86)71-36(18-21-42(76)77)56(88)96-62(4,5)6)93-59(51)91-40-24-25-67(14)39(64(40,10)11)23-26-69(16)52(67)38(73)31-33-34-32-66(13,28-27-65(34,12)29-30-68(33,69)15)60(90)72-37(19-22-43(78)79)57(89)97-63(7,8)9/h31,34-37,39-40,44-52,58-59,80-84H,17-30,32H2,1-16H3,(H,70,85)(H,71,86)(H,72,90)(H,74,75)(H,76,77)(H,78,79)/t34-,35-,36-,37-,39?,40-,44?,45?,46?,47?,48?,49?,50?,51?,52-,58?,59?,65-,66+,67+,68-,69-/m1/s1
• InChIKey: JJGYRZANSUTKOW-BICSARGSSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(6-{[(2R)-1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]carbamoyl}-3-[(6-{[(2R)-1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]carbamoyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-5-(tert-butoxy)-5-oxopentanoic acid
• IUPAC传统名: (4R)-4-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(6-{[(2R)-1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]carbamoyl}-3-[(6-{[(2R)-1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]carbamoyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picen-2-yl]formamido}-5-(tert-butoxy)-5-oxopentanoic acid

登记号

• PubChem SID: 164264350
• PubChem CID: 16402249

理论计算性质

• Acid pKa: 3.5754821
• 质子受体: 22
• 质子供体: 11
• LogD (pH = 5.5): -0.17061855
• LogD (pH = 7.4): -5.183592
• Log P: 4.0607576
• 摩尔折射率: 338.8174 cm^3
• 极化性: 136.35773 Å^3
• 极化表面积: 433.24 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds