(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl adamantane-1-carboxylate

• ChemBase编号: 203929
• 分子式: C48H59NO13
• 平均质量: 857.98096
• 单一同位素质量: 857.39864095
• SMILES: c12c3c4c(c(c1O[C@@](C2=O)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=CC3=O)C4=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)OC(=O)C23CC4CC(C3)CC(C2)C4)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C
• InChI: InChI=1S/C48H59NO13/c1-22-11-10-12-23(2)45(56)49-32-18-33(51)35-36(40(32)54)42(61-46(57)48-19-29-15-30(20-48)17-31(16-29)21-48)27(6)43-37(35)44(55)47(8,62-43)59-14-13-34(58-9)24(3)41(60-28(7)50)26(5)39(53)25(4)38(22)52/h10-14,18,22,24-26,29-31,34,38-39,41,52-53H,15-17,19-21H2,1-9H3,(H,49,56)/b11-10+,14-13+,23-12-/t22-,24+,25+,26-,29?,30?,31?,34-,38-,39-,41+,47-,48?/m0/s1
• InChIKey: OHUHREATTUBVAH-UVLYEUJDSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl adamantane-1-carboxylate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl adamantane-1-carboxylate

登记号

• PubChem SID: 164259839
• PubChem CID: 16401013

理论计算性质

• Acid pKa: 10.849302
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 5.2523136
• LogD (pH = 7.4): 5.2521653
• Log P: 5.2523155
• 摩尔折射率: 230.6132 cm^3
• 极化性: 88.5388 Å^3
• 极化表面积: 201.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds