3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-2-{[4-({4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one

• ChemBase编号: 105562
• 分子式: C52H76O24
• 平均质量: 1085.14544
• 单一同位素质量: 1084.47265331
• SMILES: COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1)C(=O)C(O)C(C)O
• Canonical SMILES: COC(C1Cc2cc3cc(OC4OC(C)C(C(C4)OC4CC(O)C(C(O4)C)O)O)c(c(c3c(c2C(=O)C1OC1OC(C)C(C(C1)OC1OC(C)C(C(C1)OC1OC(C)C(C(C1)(C)O)O)O)O)O)O)C)C(=O)C(C(O)C)O
• InChI: InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3
• InChIKey: CFCUWKMKBJTWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-2-{[4-({4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one
• IUPAC传统名: 3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-2-{[4-({4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
• 别名: MITHRAMYCIN A

登记号

• CAS号: 18378-89-7
• PubChem SID: 162092692
• PubChem CID: 230076

理论计算性质

• Acid pKa: 8.491704
• 质子受体: 24
• 质子供体: 11
• LogD (pH = 5.5): 2.0724516
• LogD (pH = 7.4): 2.0391889
• Log P: 2.072891
• 摩尔折射率: 257.0091 cm^3
• 极化性: 105.68714 Å^3
• 极化表面积: 358.2 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C, Store Under Nitrogen
• RTECS编号: PZ2800000

详细说明

MP Biomedicals - 02191240

From Streptomyces plicatus