(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-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: 126019
• 分子式: C30H50O5
• 平均质量: 490.715
• 单一同位素质量: 490.3658247
• SMILES: C[C@H](C[C@@H](O)[C@H](O)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@@H](C(=C)C)O)O)C)C
• InChI: InChI=1S/C30H50O5/c1-17(2)25(35)22(32)14-18(3)19-10-11-30(7)26-23(33)15-21-20(8-9-24(34)28(21,5)16-31)27(26,4)12-13-29(19,30)6/h15,18-20,22-26,31-35H,1,8-14,16H2,2-7H3/t18-,19-,20-,22-,23+,24+,25-,26-,27+,28-,29-,30+/m1/s1
• InChIKey: LJWAEAIXBCCHLR-ITWKNSBQSA-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,5R)-4,5-dihydroxy-6-methylhept-6-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: balsaminapentaol
• 别名: Cucurbita-5,25-diene-3β,7β,23R,24R,29-pentaol; (3β,4β,7β,9β,10α,23R,24R)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,25-diene-3,7,23,24-tetrol; Balsaminapentaol A; Balsaminapentaol

登记号

• CAS号: 1189131-49-4
• PubChem SID: 162220362
• PubChem CID: 44607275
• CHEMBL: 1078341
• Chemspider ID: 24531941
• 维基百科标题: Balsaminapentaol

理论计算性质

• Acid pKa: 13.475817
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 3.0689206
• LogD (pH = 7.4): 3.0689204
• Log P: 3.0689209
• 摩尔折射率: 139.829 cm^3
• 极化性: 55.680378 Å^3
• 极化表面积: 101.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true