(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate

C68H72N4O20S — CID 161236467

About (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate (PubChem CID 161236467) has the molecular formula C68H72N4O20S and a molecular weight of 1297.40 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate
• PubChem CID: 161236467
• Molecular Formula: C68H72N4O20S
• Molecular Weight: 1297.40 g/mol
• Exact Mass: 1296.45
• IUPAC Name: (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate
• SMILES: CN1CC[C@@]23C4=CC=C(O)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC(O)[C@@]3(O)[C@H]1C5.O=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3)[C@H]1O5.O=S(=O)([O-])[O-].[CH3+].[NH3+]C1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C17H19NO5.C17H17NO4.C17H17NO3.C16H15NO4.CH3.H2O4S/c1-18-5-4-16-13-8-2-3-9(19)14(13)23-15(16)10(20)7-12(21)17(16,22)11(18)6-8;18-10-3-5-16-13-8-1-2-11(19)14(13)22-15(16)12(20)4-6-17(16,21)9(10)7-8;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14;;1-5(2,3)4/h2-3,11-12,15,19,21-22H,4-7H2,1H3;1-2,4,6,9-10,15,19,21H,3,5,7,18H2;2-5,11,16,19-20H,6-8H2,1H3;1-4,11,14,17-18,20H,5-7H2;1H3;(H2,1,2,3,4)/q;;;;+1;/p-1/t11-,12?,15+,16+,17+;9-,10?,15-,16-,17+;11-,16+,17+;11-,14+,15+,16-;;/m1011../s1
• InChIKey: JCHHZYZPERGHQB-FTGOEHISSA-M
• XLogP: 0.88
• TPSA: 396.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.40
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate?

The IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate (CID 161236467) is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate.

What is the SMILES notation for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate?

The canonical SMILES for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate is CN1CC[C@@]23C4=CC=C(O)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC(O)[C@@]3(O)[C@H]1C5.O=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3)[C@H]1O5.O=S(=O)([O-])[O-].[CH3+].[NH3+]C1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1C5.

What is the InChIKey of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate?

The InChIKey is JCHHZYZPERGHQB-FTGOEHISSA-M. The full InChI is InChI=1S/C17H19NO5.C17H17NO4.C17H17NO3.C16H15NO4.CH3.H2O4S/c1-18-5-4-16-13-8-2-3-9(19)14(13)23-15(16)10(20)7-12(21)17(16,22)11(18)6-8;18-10-3-5-16-13-8-1-2-11(19)14(13)22-15(16)12(20)4-6-17(16,21)9(10)7-8;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14;;1-5(2,3)4/h2-3,11-12,15,19,21-22H,4-7H2,1H3;1-2,4,6,9-10,15,19,21H,3,5,7,18H2;2-5,11,16,19-20H,6-8H2,1H3;1-4,11,14,17-18,20H,5-7H2;1H3;(H2,1,2,3,4)/q;;;;+1;/p-1/t11-,12?,15+,16+,17+;9-,10?,15-,16-,17+;11-,16+,17+;11-,14+,15+,16-;;/m1011../s1.

What are the key properties of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate?

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate has a molecular weight of 1297.40 g/mol, XLogP of 0.88, 0 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;carbanylium;[(1S,5S,13R,17R)-10,17-dihydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-4-yl]azanium;sulfate is sourced from PubChem (CID 161236467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).