2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase编号: 209288
• 分子式: C33H41NO9
• 平均质量: 595.67994
• 单一同位素质量: 595.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3cc(c(cc3)O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(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)C=C[C@]12C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C33H41NO9/c1-31-12-9-21(35)16-20(31)4-5-22-23-10-13-33(42,32(23,2)17-26(38)30(22)31)27(39)18-43-29(41)8-7-28(40)34-14-11-19-3-6-24(36)25(37)15-19/h3,6,9,12,15-16,22-23,26,30,36-38,42H,4-5,7-8,10-11,13-14,17-18H2,1-2H3,(H,34,40)/t22-,23-,26-,30+,31-,32-,33-/m0/s1
• InChIKey: NLCKTSCVJVRAIX-REFOUDIZSA-N

名称和登记号

名称

• IUPAC标准名: 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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164265198
• PubChem CID: 16402701

理论计算性质

• Acid pKa: 9.286694
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 2.3616447
• LogD (pH = 7.4): 2.3561506
• Log P: 2.3617153
• 摩尔折射率: 158.5864 cm^3
• 极化性: 61.29696 Å^3
• 极化表面积: 170.46 Å^2
• 可自由旋转的化学键: 10
• 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