(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,7S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

• ChemBase编号: 195321
• 分子式: C47H80O18
• 平均质量: 933.1273
• 单一同位素质量: 932.53446572
• SMILES: [C@]123[C@]4(C1)C([C@]([C@@H](O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CC4)(CO)C)CC[C@H]2[C@]1([C@@]([C@H]([C@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)[C@@H](CC[C@H](C(O)(C)C)O)C)(CC3)C)C
• Canonical SMILES: OC[C@@]1(C)[C@H](CC[C@]23C1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@H](CC[C@H](C(O)(C)C)O)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23-,24+,25-,26?,27+,28-,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41-,43-,44-,45+,46-,47+/m1/s1
• InChIKey: JDYWIMCSAUNOHC-FURRXFECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,7S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-14-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,7S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-14-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164251231
• PubChem CID: 16398557

理论计算性质

• Acid pKa: 11.761823
• 质子受体: 18
• 质子供体: 12
• LogD (pH = 5.5): -0.8175747
• LogD (pH = 7.4): -0.8175933
• Log P: -0.81757444
• 摩尔折射率: 227.4817 cm^3
• 极化性: 93.36686 Å^3
• 极化表面积: 298.14 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds