(2S)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(6-{[(1R)-1-carboxy-2-methylbutyl]carbamoyl}-3-[(6-{[(1R)-1-carboxy-2-methylbutyl]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}-3-methylpentanoic acid

• ChemBase编号: 208329
• 分子式: C60H95N3O19
• 平均质量: 1162.405
• 单一同位素质量: 1161.65597784
• SMILES: C12=CC(=O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@@H]2C[C@@](C(=O)N[C@H](C(=O)O)C(CC)C)(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)O)C(CC)C)O)O)OC1OC(C(=O)N[C@@H](C(=O)O)C(CC)C)C(C(C1O)O)O)C)C
• Canonical SMILES: CCC([C@H](C(=O)O)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(CC)C)C(=O)O)C)C)C)C(C(C1O)O)OC1OC(C(=O)N[C@H](C(CC)C)C(=O)O)C(C(C1O)O)O)C
• InChI: InChI=1S/C60H95N3O19/c1-14-27(4)35(49(72)73)61-47(70)43-39(66)38(65)42(69)52(80-43)82-45-41(68)40(67)44(48(71)62-36(50(74)75)28(5)15-2)81-53(45)79-34-18-19-58(11)33(55(34,7)8)17-20-60(13)46(58)32(64)25-30-31-26-57(10,22-21-56(31,9)23-24-59(30,60)12)54(78)63-37(51(76)77)29(6)16-3/h25,27-29,31,33-46,52-53,65-69H,14-24,26H2,1-13H3,(H,61,70)(H,62,71)(H,63,78)(H,72,73)(H,74,75)(H,76,77)/t27?,28?,29?,31-,33?,34-,35-,36-,37+,38?,39?,40?,41?,42?,43?,44?,45?,46-,52?,53?,56-,57+,58+,59-,60-/m1/s1
• InChIKey: DNRRQUCJUWPRKS-KMTFJRNYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(6-{[(1R)-1-carboxy-2-methylbutyl]carbamoyl}-3-[(6-{[(1R)-1-carboxy-2-methylbutyl]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}-3-methylpentanoic acid
• IUPAC传统名: (2S)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(6-{[(1R)-1-carboxy-2-methylbutyl]carbamoyl}-3-[(6-{[(1R)-1-carboxy-2-methylbutyl]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}-3-methylpentanoic acid

登记号

• PubChem SID: 164264239
• PubChem CID: 16402196

理论计算性质

• Acid pKa: 3.1302178
• 质子受体: 19
• 质子供体: 11
• LogD (pH = 5.5): 0.053215377
• LogD (pH = 7.4): -4.367263
• Log P: 5.5168405
• 摩尔折射率: 291.5119 cm^3
• 极化性: 117.30357 Å^3
• 极化表面积: 354.34 Å^2
• 可自由旋转的化学键: 19
• 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