(6S,7R,9R,13R,16S)-6-hydroxy-15-[(1R)-1-hydroxy-1-[(1S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl acetate

• ChemBase编号: 184601
• 分子式: C29H40O9
• 平均质量: 532.6225
• 单一同位素质量: 532.26723286
• SMILES: [C@@]123O[C@@H]1CC1C(C2C(=O)C=C[C@@H]3O)CC[C@@]2(C(C(C3OC([C@@]4([C@@](O4)(C3)C)C)O)(O)C)C[C@H](C12)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC([C@@]2(C1C1C[C@H]3O[C@]43C(C1CC2)C(=O)C=C[C@@H]4O)C)C(C1OC(O)[C@@]2([C@@](C1)(C)O2)C)(O)C
• InChI: InChI=1S/C29H40O9/c1-13(30)35-17-11-18(27(4,34)21-12-26(3)28(5,38-26)24(33)36-21)25(2)9-8-14-15(23(17)25)10-20-29(37-20)19(32)7-6-16(31)22(14)29/h6-7,14-15,17-24,32-34H,8-12H2,1-5H3/t14?,15?,17-,18?,19+,20-,21?,22?,23?,24?,25-,26+,27?,28-,29-/m1/s1
• InChIKey: XBWFHNIJUWWBGJ-DRLWUREGSA-N

名称和登记号

名称

• IUPAC标准名: (6S,7R,9R,13R,16S)-6-hydroxy-15-[(1R)-1-hydroxy-1-[(1S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadec-4-en-13-yl acetate
• IUPAC传统名: (6S,7R,9R,13R,16S)-6-hydroxy-15-[(1R)-1-hydroxy-1-[(1S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadec-4-en-13-yl acetate

登记号

• PubChem SID: 164240511
• PubChem CID: 71753096

理论计算性质

• Acid pKa: 11.163321
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.0045034
• LogD (pH = 7.4): 1.0044295
• Log P: 1.0045043
• 摩尔折射率: 133.1027 cm^3
• 极化性: 53.69982 Å^3
• 极化表面积: 135.05 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: Rare Genuine Natural Compounds