1,5-dimethyl (2R)-2-{[(2S,4aS,6aS,6bR,12aS)-10-[(6-{[(2R)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl}-3-[(6-{[(2R)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}pentanedioate

• ChemBase编号: 187492
• 分子式: C63H95N3O25
• 平均质量: 1294.4335
• 单一同位素质量: 1293.62546556
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2C[C@@](C(=O)N[C@@H](C(=O)OC)CCC(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(CCC(C1(C)C)OC1C(C(C(C(O1)C(=O)N[C@@H](C(=O)OC)CCC(=O)OC)O)O)OC1OC(C(C(C1O)O)O)C(=O)N[C@@H](C(=O)OC)CCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CC[C@H](C(=O)OC)NC(=O)C1OC(OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C(=O)C=C3[C@@]2(C)CC[C@@]2(C3C[C@](C)(CC2)C(=O)N[C@@H](C(=O)OC)CCC(=O)OC)C)C)C)C(C(C1O)O)OC1OC(C(=O)N[C@@H](C(=O)OC)CCC(=O)OC)C(C(C1O)O)O
• InChI: InChI=1S/C63H95N3O25/c1-58(2)36-20-23-63(7)49(35(67)28-30-31-29-60(4,25-24-59(31,3)26-27-62(30,63)6)57(81)66-34(54(80)87-13)16-19-40(70)84-10)61(36,5)22-21-37(58)88-56-48(44(74)43(73)47(90-56)51(77)65-33(53(79)86-12)15-18-39(69)83-9)91-55-45(75)41(71)42(72)46(89-55)50(76)64-32(52(78)85-11)14-17-38(68)82-8/h28,31-34,36-37,41-49,55-56,71-75H,14-27,29H2,1-13H3,(H,64,76)(H,65,77)(H,66,81)/t31?,32-,33-,34-,36?,37?,41?,42?,43?,44?,45?,46?,47?,48?,49?,55?,56?,59-,60+,61+,62-,63-/m1/s1
• InChIKey: FIUAWIPUZBNQLS-NCKOVZPYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2R)-2-{[(2S,4aS,6aS,6bR,12aS)-10-[(6-{[(2R)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl}-3-[(6-{[(2R)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}pentanedioate
• IUPAC传统名: 1,5-dimethyl (2R)-2-{[(2S,4aS,6aS,6bR,12aS)-10-[(6-{[(2R)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl}-3-[(6-{[(2R)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picen-2-yl]formamido}pentanedioate

登记号

• PubChem SID: 164243402
• PubChem CID: 16396833

理论计算性质

• Acid pKa: 11.201093
• 质子受体: 19
• 质子供体: 8
• LogD (pH = 5.5): 1.3365602
• LogD (pH = 7.4): 1.3364991
• Log P: 1.3365611
• 摩尔折射率: 311.7079 cm^3
• 极化性: 126.12844 Å^3
• 极化表面积: 400.24 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds