2-{[(1S,3R,9R,12S,14S,16R)-9,14-dihydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}oxane-3,4,5-triol

• ChemBase编号: 221779
• 分子式: C35H58O9
• 平均质量: 622.82962
• 单一同位素质量: 622.40808344
• SMILES: [C@@]123[C@]4(C2)C(C(C(OC2C(C(C(CO2)O)O)O)CC4)(C)C)[C@@H](CC1[C@]1([C@@](C(C2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)O
• Canonical SMILES: OC1C(O)COC(C1O)OC1CC[C@]23C(C1(C)C)[C@H](O)CC1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H](C2C1(C)CC[C@H](O1)C(O)(C)C)O)C
• InChI: InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19+,20?,21?,22?,23+,24?,25?,26?,27?,28?,31-,32+,33?,34+,35-/m1/s1
• InChIKey: VXHVFDQYSSFKAR-JWGHVRQXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,3R,9R,12S,14S,16R)-9,14-dihydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxane-3,4,5-triol
• IUPAC传统名: 2-{[(1S,3R,9R,12S,14S,16R)-9,14-dihydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxane-3,4,5-triol

登记号

• PubChem SID: 164277689
• PubChem CID: 42648898

理论计算性质

• Acid pKa: 12.24057
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 1.4592925
• LogD (pH = 7.4): 1.4592863
• Log P: 1.4592927
• 摩尔折射率: 162.1668 cm^3
• 极化性: 65.95078 Å^3
• 极化表面积: 149.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds