(1S,2R,7S,10S,11R,14R,20S)-7-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one

• ChemBase编号: 119654
• 分子式: C41H65NO12
• 平均质量: 763.9543
• 单一同位素质量: 763.45067653
• SMILES: [C@]123[C@@](C(C4[C@H](O1)NC(=O)C4)CC3)(CC[C@H]1[C@@]3(C(C[C@@H](O[C@@H]4O[C@@H](C([C@H](C4)O)OC4O[C@@H](C([C@H](C4)O)OC4O[C@@H]([C@H]([C@H](C4)O)O)C)C)C)CC3)CC[C@@H]21)C)C
• Canonical SMILES: O=C1CC2[C@@H](N1)O[C@@]13[C@](C2CC1)(C)CC[C@@H]1[C@H]3CCC2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)C([C@H](O1)C)OC1C[C@H](O)C([C@H](O1)C)OC1C[C@H](O)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C41H65NO12/c1-19-35(47)28(43)16-33(48-19)52-37-21(3)50-34(18-30(37)45)53-36-20(2)49-32(17-29(36)44)51-23-8-11-39(4)22(14-23)6-7-27-26(39)9-12-40(5)25-10-13-41(27,40)54-38-24(25)15-31(46)42-38/h19-30,32-38,43-45,47H,6-18H2,1-5H3,(H,42,46)/t19-,20-,21-,22?,23+,24?,25?,26-,27-,28+,29+,30+,32+,33?,34?,35-,36?,37?,38+,39+,40-,41+/m1/s1
• InChIKey: KALLBFLAZMGDIU-ISMYXGLLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,7S,10S,11R,14R,20S)-7-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^6,^2^0]tricosan-18-one
• IUPAC传统名: (1S,2R,7S,10S,11R,14R,20S)-7-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^6,^2^0]tricosan-18-one
• 别名: (2S,4aS,4bR,6aR,10aS,11aS,11bR)-2-(((2R,4S,6R)-5-(((4S,6R)-5-(((4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahyd ro-2H-pyran-2-yl)oxy)-4a,6a-dimethylhexadecahydro-1H-7, 11a-ethanonaphtho[1',2':7,8]chromeno[2,3-b]pyrrol-9(4bH)-one

登记号

• PubChem SID: 162108121
• PubChem CID: 16394634

理论计算性质

• Acid pKa: 11.119992
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 3.2860062
• LogD (pH = 7.4): 3.285934
• Log P: 3.2860074
• 摩尔折射率: 190.4924 cm^3
• 极化性: 78.372215 Å^3
• 极化表面积: 174.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds