Methyl chebulagate
HIT219228958
sdf文件结构编辑类似物检索
HIT ID: HIT219228958
Cas No: 2219375-35-4
分子式: C42H32O27
分子量: 968.691
常用名: Methyl chebulagate
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 13,14,15,18,19,20,31,35,36-nonahydroxy-29-(2-methoxy-2-oxoethyl)-2,10,23,28,32-pentaoxo-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-5-yl 3,4,5-trihydroxybenzoate
IUPAC: 13,14,15,18,19,20,31,35,36-nonahydroxy-29-(2-methoxy-2-oxoethyl)-2,10,23,28,32-pentaoxo-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-5-yl 3,4,5-trihydroxybenzoate
SMILES: COC(=O)CC1C2C(O)C(=O)Oc3c(O)c(O)cc(c23)C(=O)OC2C(OC(=O)c3cc(O)c(O)c(O)c3)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)OC2C3OC1=O
SMILES: COC(=O)CC1C2C(O)C(=O)Oc3c(O)c(O)cc(c23)C(=O)OC2C(OC(=O)c3cc(O)c(O)c(O)c3)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)OC2C3OC1=O
InChI key: XUIXRGDBKJHHNC-UHFFFAOYSA-N
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