(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 acetate

• ChemBase编号: 202417
• 分子式: C39H47NO13
• 平均质量: 737.78938
• 单一同位素质量: 737.30474057
• 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)C
• 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)C)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/C39H47NO13/c1-17-12-11-13-18(2)38(48)40-25-16-26(43)28-29(33(25)46)35(52-24(8)42)22(6)36-30(28)37(47)39(9,53-36)50-15-14-27(49-10)19(3)34(51-23(7)41)21(5)32(45)20(4)31(17)44/h11-17,19-21,27,31-32,34,44-45H,1-10H3,(H,40,48)/b12-11+,15-14+,18-13-/t17-,19+,20+,21-,27-,31-,32-,34+,39-/m0/s1
• InChIKey: JCBLMOFMLCIDKU-GVLLLINDSA-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 acetate
• 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 acetate

登记号

• PubChem SID: 164258327
• PubChem CID: 16400148

理论计算性质

• Acid pKa: 10.849846
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 2.6491919
• LogD (pH = 7.4): 2.649044
• Log P: 2.6491938
• 摩尔折射率: 194.8686 cm^3
• 极化性: 74.19734 Å^3
• 极化表面积: 201.06 Å^2
• 可自由旋转的化学键: 5
• 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