methyl (2R)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(4,5-dihydroxy-6-{[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}oxan-2-yl)oxy]oxan-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}-4-methylpentanoate

• ChemBase编号: 208081
• 分子式: C63H101N3O19
• 平均质量: 1204.48474
• 单一同位素质量: 1203.70292803
• 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)CC(C)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)OC)CC(C)C)O)O)OC1OC(C(C(C1O)O)O)C(=O)N[C@@H](C(=O)OC)CC(C)C)C)C
• Canonical SMILES: COC(=O)[C@H](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)CC(C)C)C)C)C)C(C(C1O)O)OC1OC(C(=O)N[C@@H](C(=O)OC)CC(C)C)C(C(C1O)O)O)CC(C)C
• InChI: InChI=1S/C63H101N3O19/c1-30(2)25-35(52(75)79-14)64-50(73)46-42(69)41(68)45(72)55(83-46)85-48-44(71)43(70)47(51(74)65-36(26-31(3)4)53(76)80-15)84-56(48)82-40-18-19-61(11)39(58(40,7)8)17-20-63(13)49(61)38(67)28-33-34-29-60(10,22-21-59(34,9)23-24-62(33,63)12)57(78)66-37(27-32(5)6)54(77)81-16/h28,30-32,34-37,39-49,55-56,68-72H,17-27,29H2,1-16H3,(H,64,73)(H,65,74)(H,66,78)/t34-,35-,36-,37-,39?,40-,41?,42?,43?,44?,45?,46?,47?,48?,49-,55?,56?,59-,60+,61+,62-,63-/m1/s1
• InChIKey: UDQBEDFGRJLBBX-PKBJEDNRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(4,5-dihydroxy-6-{[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}oxan-2-yl)oxy]oxan-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}-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(4,5-dihydroxy-6-{[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}oxan-2-yl)oxy]oxan-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}-4-methylpentanoate

登记号

• PubChem SID: 164263991
• PubChem CID: 16402074

理论计算性质

• Acid pKa: 11.320798
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): 5.7206607
• LogD (pH = 7.4): 5.720614
• Log P: 5.7206616
• 摩尔折射率: 306.0502 cm^3
• 极化性: 123.520905 Å^3
• 极化表面积: 321.34 Å^2
• 可自由旋转的化学键: 22
• 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