(1S,2S,6S,14R,15R,16R)-3-[(1-2H)cyclopropyl(2H2)methyl]-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-11,20-diol

• ChemBase编号: 170153
• 分子式: C29H41NO5
• 平均质量: 483.63954
• 单一同位素质量: 483.29847342
• SMILES: c1(c2c3c(cc1)C([C@@H]1[C@]45[C@@]3([C@H]([C@]([C@H](C4)C(O)(C(C)(C)C)C)(CC5)OC)O2)CCN1CC1CC1)O)O
• Canonical SMILES: CO[C@]12CC[C@]3(C[C@@H]1C(C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C([C@H]3N(CC1)CC1CC1)O)ccc2O
• InChI: InChI=1S/C29H41NO5/c1-25(2,3)26(4,33)19-14-27-10-11-29(19,34-5)24-28(27)12-13-30(15-16-6-7-16)23(27)21(32)17-8-9-18(31)22(35-24)20(17)28/h8-9,16,19,21,23-24,31-33H,6-7,10-15H2,1-5H3/t19-,21?,23-,24-,26?,27-,28+,29-/m1/s1
• InChIKey: PORXCRSLPBANJT-CZDOEYRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6S,14R,15R,16R)-3-[(1-^2H)cyclopropyl(^2H₂)methyl]-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7,9,11-triene-11,20-diol
• IUPAC传统名: (1S,2S,6S,14R,15R,16R)-3-[(1-^2H)cyclopropyl(^2H₂)methyl]-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7,9,11-triene-11,20-diol
• 别名: [5α,7α(S)]-17-(Cyclopropylmethyl-d3)-α-(1,1-dimethylethyl)-4,5-epoxy-10,18,19-trihydro-3-hydroxy-6-methoxy-α-methyl-6,14-ethenomorphinan-7-methanol; 10-Hydroxy Buprenorphine-d3

登记号

• PubChem SID: 164226063
• PubChem CID: 71748832

理论计算性质

• Acid pKa: 10.003815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2428136
• LogD (pH = 7.4): 1.119521
• Log P: 2.6500225
• 摩尔折射率: 132.9698 cm^3
• 极化性: 52.97026 Å^3
• 极化表面积: 82.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H818502

Labelled 10-Hydroxy Buprenorphine (H818500). 10-Hydroxy Buprenorphine is a derivative compound of Buprenorphine (B689570).