(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,16-triol

• ChemBase编号: 126755
• 分子式: C30H50O4
• 平均质量: 474.7156
• 单一同位素质量: 474.37091008
• SMILES: C[C@H](C/C=C/C(O)(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@H]4[C@]3(C)C[C@@H](O)[C@]12C
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)[C@H](O)C[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)C/C=C/C(O)(C)C
• InChI: InChI=1S/C30H50O4/c1-18(10-9-14-26(2,3)34)19-13-15-29(7)25-22(31)16-21-20(11-12-23(32)27(21,4)5)28(25,6)17-24(33)30(19,29)8/h9,14,16,18-20,22-25,31-34H,10-13,15,17H2,1-8H3/t18-,19-,20-,22+,23+,24-,25-,28+,29+,30+/m1/s1
• InChIKey: WFULNIMUTJQIKF-GNYDDMKUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9,16-triol
• IUPAC传统名: (1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9,16-triol
• 别名: Cucurbita-(5,23E)-diene-3β,12β,25-triol; (3β,7β,9β,10α,12β,23E)-4,4,9,14-tetramethyl-19-norcholesta-5,23-diene-3,7,12,23-diol; Cucurbalsaminol A

登记号

• CAS号: 1189131-54-1
• PubChem SID: 162221083
• PubChem CID: 44607278
• CHEMBL: 1077876
• Chemspider ID: 24531940
• 维基百科标题: Cucurbalsaminol_A

理论计算性质

• Acid pKa: 17.781317
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.0951114
• LogD (pH = 7.4): 4.0951123
• Log P: 4.0951123
• 摩尔折射率: 139.714 cm^3
• 极化性: 55.064476 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true