(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid

(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid · CAS 1822332-33-1

中文名: 暂无
中文别名: 暂无
英文名: (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid
CAS: 1822332-33-1
CID: 127258946
IUPAC 名称: (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid

名称与编号

中文名: 暂无
中文别名: 暂无
英文名: (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid
CAS: 1822332-33-1
CID: 127258946
IUPAC 名称: (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid

分子属性

分子式: C27H34O12
分子量: 550.6 g/mol
精确质量: 550.20502652 Da
单同位素质量: 550.20502652 Da
XLogP: -0.1
极性表面积: 197 Å²
氢键供体: 5
氢键受体: 12
可旋转键: 5
重原子数: 39
净电荷: 0
结构复杂度: 1230

结构标识

InChIKey: VMAQZPRBCBVUAH-KXWDFAGZSA-N
SMILES: CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)O)O)O)C)O
InChI: InChI=1S/C27H34O12/c1-10(24(3,4)36)6-15(29)39-18-20-26-9-37-27(20,23(34)35)21(32)17(31)19(26)25(5)8-13(28)16(30)11(2)12(25)7-14(26)38-22(18)33/h6,12,14,17-21,30-32,36H,7-9H2,1-5H3,(H,34,35)/b10-6+/t12-,14+,17+,18+,19+,20+,21-,25-,26+,27-/m0/s1