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

• ChemBase编号: 126020
• 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@@H](O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@](C)(CO)[C@@H](O)CC[C@H]4[C@]3(C)CC[C@]12C
• Canonical SMILES: OC[C@@]1(C)[C@@H](O)CC[C@@H]2C1=C[C@H](O)[C@@H]1[C@@]2(C)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C[C@H](C=C(C)C)O)C)C
• InChI: InChI=1S/C30H50O4/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19-22,24-26,31-34H,8-13,15,17H2,1-7H3/t19-,20+,21-,22-,24+,25+,26-,27+,28-,29-,30+/m1/s1
• InChIKey: AVFNYXHRDYAHNF-HEVJPHJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-1,6,11,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9-diol
• IUPAC传统名: balsaminol A
• 别名: Cucurbita-5,24-diene-3β,7β,23(R),29-tetraol; (3β,4β,7β,9β,10α,23R)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,24-diene-3,7,23-triol; Balsaminol A

登记号

• CAS号: 1189131-51-8
• PubChem SID: 162220363
• PubChem CID: 44607276
• CHEMBL: 1078436
• Chemspider ID: 24655824
• 维基百科标题: Balsaminol_A

理论计算性质

• Acid pKa: 14.435981
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.085891
• LogD (pH = 7.4): 4.085891
• Log P: 4.085891
• 摩尔折射率: 139.54 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: 5
• 里宾斯基五规则: true