methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl4-methylbenzenesulfonamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase编号: 198556
• 分子式: C30H41NO5S
• 平均质量: 527.71524
• 单一同位素质量: 527.27054442
• SMILES: S(=O)(=O)(N(Cc1c(cco1)CC[C@@H]1[C@@]2(C([C@@](C(=O)OC)(CCC2)C)CCC1=C)C)C)c1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN(S(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C30H41NO5S/c1-21-8-12-24(13-9-21)37(33,34)31(5)20-26-23(16-19-36-26)11-14-25-22(2)10-15-27-29(25,3)17-7-18-30(27,4)28(32)35-6/h8-9,12-13,16,19,25,27H,2,7,10-11,14-15,17-18,20H2,1,3-6H3/t25-,27?,29+,30-/m0/s1
• InChIKey: SLOPQSZJVVHKBM-RHLJUFSTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl4-methylbenzenesulfonamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl4-methylbenzenesulfonamido)methyl]furan-3-yl}ethyl)-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164254466
• PubChem CID: 16399201

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.4924192
• LogD (pH = 7.4): 6.4924192
• Log P: 6.4924192
• 摩尔折射率: 146.2558 cm^3
• 极化性: 57.798878 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8
• 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