1-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 210916
• 分子式: C30H41NO10
• 平均质量: 575.64724
• 单一同位素质量: 575.27304652
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)O)CC(C3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H41NO10/c1-28-9-7-17(32)11-16(28)3-4-19-20-8-10-30(40,29(20,2)13-22(34)26(19)28)23(35)15-41-25(37)6-5-24(36)31-14-18(33)12-21(31)27(38)39/h11,18-22,26,33-34,40H,3-10,12-15H2,1-2H3,(H,38,39)/t18?,19-,20-,21?,22-,26+,28-,29-,30-/m0/s1
• InChIKey: JAXNGXDDJMTFDU-HIAKEYPJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164266826
• PubChem CID: 16403556

理论计算性质

• Acid pKa: 3.5097642
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.8526866
• LogD (pH = 7.4): -3.242847
• Log P: 0.12960356
• 摩尔折射率: 143.7492 cm^3
• 极化性: 56.780766 Å^3
• 极化表面积: 178.74 Å^2
• 可自由旋转的化学键: 8
• 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