(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide

C109H131F3N8O20S — CID 158856790

About (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide (PubChem CID 158856790) has the molecular formula C109H131F3N8O20S and a molecular weight of 1962.34 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide
• PubChem CID: 158856790
• Molecular Formula: C109H131F3N8O20S
• Molecular Weight: 1962.34 g/mol
• Exact Mass: 1960.92
• IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide
• SMILES: O=CNc1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=S(=O)=O.O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(C(F)(F)F)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.[C-]#[N+]c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.[C-]#[N+]c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
• InChI: InChI=1S/C22H26F3NO3.C22H28N2O4.C22H26N2O3.C22H24N2O3.C21H27NO4.O3S/c23-22(24,25)14-5-4-13-10-16-21(28)7-6-15(27)19-20(21,17(13)18(14)29-19)8-9-26(16)11-12-2-1-3-12;25-13-23-17-5-4-15-10-18-22(28)7-6-16(26)11-21(22,19(15)20(17)27)8-9-24(18)12-14-2-1-3-14;2*1-23-15-6-5-14-11-17-22(26)8-7-16(25)20-21(22,18(14)19(15)27-20)9-10-24(17)12-13-3-2-4-13;23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;1-4(2)3/h4-5,12,15-16,19,27-28H,1-3,6-11H2;4-5,13-14,18,27-28H,1-3,6-12H2,(H,23,25);5-6,13,16-17,20,25-26H,2-4,7-12H2;5-6,13,17,20,26H,2-4,7-12H2;4-5,12,15-16,19,23-25H,1-3,6-11H2;/t15-,16+,19-,20-,21+;18-,21-,22-;16-,17+,20-,21-,22+;17-,20+,21+,22-;15-,16+,19-,20-,21+;/m01010./s1
• InChIKey: JADRLASBSFHQCP-PBPPWUQUSA-N
• XLogP: 11.15
• TPSA: 378.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.34
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide?

The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide (CID 158856790) is (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide.

What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide?

The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide is O=CNc1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=S(=O)=O.O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(C(F)(F)F)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.[C-]#[N+]c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.[C-]#[N+]c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.

What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide?

The InChIKey is JADRLASBSFHQCP-PBPPWUQUSA-N. The full InChI is InChI=1S/C22H26F3NO3.C22H28N2O4.C22H26N2O3.C22H24N2O3.C21H27NO4.O3S/c23-22(24,25)14-5-4-13-10-16-21(28)7-6-15(27)19-20(21,17(13)18(14)29-19)8-9-26(16)11-12-2-1-3-12;25-13-23-17-5-4-15-10-18-22(28)7-6-16(26)11-21(22,19(15)20(17)27)8-9-24(18)12-14-2-1-3-14;2*1-23-15-6-5-14-11-17-22(26)8-7-16(25)20-21(22,18(14)19(15)27-20)9-10-24(17)12-13-3-2-4-13;23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;1-4(2)3/h4-5,12,15-16,19,27-28H,1-3,6-11H2;4-5,13-14,18,27-28H,1-3,6-12H2,(H,23,25);5-6,13,16-17,20,25-26H,2-4,7-12H2;5-6,13,17,20,26H,2-4,7-12H2;4-5,12,15-16,19,23-25H,1-3,6-11H2;/t15-,16+,19-,20-,21+;18-,21-,22-;16-,17+,20-,21-,22+;17-,20+,21+,22-;15-,16+,19-,20-,21+;/m01010./s1.

What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide?

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide has a molecular weight of 1962.34 g/mol, XLogP of 11.15, 12 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-isocyano-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(trifluoromethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;N-[(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;sulfur trioxide is sourced from PubChem (CID 158856790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).