(1S,9R)-11-{24-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 190430
• 分子式: C44H48N4O10
• 平均质量: 792.87272
• 单一同位素质量: 792.33704376
• SMILES: n12c([C@@H]3CN(C(=O)c4cc5c(OCCOCCOc6cc(C(=O)N7C[C@H]8c9n(c(=O)ccc9)C[C@@H](C7)C8)ccc6OCCOCCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C44H48N4O10/c49-41-5-1-3-35-33-19-29(25-47(35)41)23-45(27-33)43(51)31-7-9-37-39(21-31)57-17-13-53-12-16-56-38-10-8-32(22-40(38)58-18-14-54-11-15-55-37)44(52)46-24-30-20-34(28-46)36-4-2-6-42(50)48(36)26-30/h1-10,21-22,29-30,33-34H,11-20,23-28H2
• InChIKey: RUDHEKPVEXODBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{24-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{24-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164246340
• PubChem CID: 16397524

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 1.3008319
• LogD (pH = 7.4): 1.3008401
• Log P: 1.3008403
• 摩尔折射率: 218.3312 cm^3
• 极化性: 81.36415 Å^3
• 极化表面积: 136.62 Å^2
• 可自由旋转的化学键: 2
• 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