5-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(2-oxo-2,5-dihydrofuran-3-yl)ethyl}-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-2,5-dihydrofuran-2-one

• ChemBase编号: 305846
• 分子式: C40H58O9
• 平均质量: 682.88312
• 单一同位素质量: 682.40808344
• SMILES: C1[C@H]([C@@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)CC(C1=CCOC1=O)C1OC(=O)C(=C1)[C@H](C[C@H]1[C@]2([C@@H]([C@]([C@@H](CC2)O)(C)CO)CCC1=C)C)O)C)(C)CO)O
• Canonical SMILES: OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@@H](C1=CC(OC1=O)C(C1=CCOC1=O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O)O)C
• InChI: InChI=1S/C40H58O9/c1-22-7-9-31-37(3,14-11-33(44)39(31,5)20-41)27(22)17-25(24-13-16-48-35(24)46)30-18-26(36(47)49-30)29(43)19-28-23(2)8-10-32-38(28,4)15-12-34(45)40(32,6)21-42/h13,18,25,27-34,41-45H,1-2,7-12,14-17,19-21H2,3-6H3/t25?,27-,28-,29+,30?,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1
• InChIKey: STNRXNVPKIWBDZ-KIMDAOGNSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(2-oxo-2,5-dihydrofuran-3-yl)ethyl}-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 5-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-(2-oxo-5H-furan-3-yl)ethyl}-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-5H-furan-2-one
• 别名: BBP02474

理论计算性质

• Acid pKa: 13.762369
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 3.7502778
• LogD (pH = 7.4): 3.7502778
• Log P: 3.7502778
• 摩尔折射率: 186.4627 cm^3
• 极化性: 73.71314 Å^3
• 极化表面积: 153.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder