(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride

C52H62ClN3O14S — CID 56843334

IUPAC(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.C[NH+]1CC[C@@]23c4c5ccc(O)c4OC2[C@H](O)C=C[C@@H]3[C@@H]1C5.C[NH+]1CC[C@@]23c4c5ccc(O)c4OC2[C@H](O)C=C[C@@H]3[C@@H]1C5.Cl.O=S(=O)([O-])[O-]
InChIInChI=1S/C18H21NO4.2C17H19NO3.ClH.H2O4S/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;2*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;;1-5(2,3)4/h3-4,13,16,21H,5-9H2,1-2H3;2*2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;(H2,1,2,3,4)/t13-,16?,17+,18-;2*10-,11+,13-,16?,17-;;/m111../s1
InChIKeyNEEIRBRUMSTJRK-ISDBFPAMSA-N
MW1020.59 g/mol
LogP-0.31
Rot. Bonds1

About (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride

(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride (PubChem CID 56843334) has the molecular formula C52H62ClN3O14S and a molecular weight of 1020.59 g/mol. Its IUPAC name is (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride.

Molecular Properties

Compound Name(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride
PubChem CID56843334
Molecular FormulaC52H62ClN3O14S
Molecular Weight1020.59 g/mol
Exact Mass1019.36
IUPAC Name(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.C[NH+]1CC[C@@]23c4c5ccc(O)c4OC2[C@H](O)C=C[C@@H]3[C@@H]1C5.C[NH+]1CC[C@@]23c4c5ccc(O)c4OC2[C@H](O)C=C[C@@H]3[C@@H]1C5.Cl.O=S(=O)([O-])[O-]
InChIInChI=1S/C18H21NO4.2C17H19NO3.ClH.H2O4S/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;2*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;;1-5(2,3)4/h3-4,13,16,21H,5-9H2,1-2H3;2*2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;(H2,1,2,3,4)/t13-,16?,17+,18-;2*10-,11+,13-,16?,17-;;/m111../s1
InChIKeyNEEIRBRUMSTJRK-ISDBFPAMSA-N
XLogP-0.31
TPSA247.52 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.59
LogP ≤ 5-0.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride with MolForge

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Related Compounds

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 16655002
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(4R,4aS,7aR,12bS)-4a,5-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 160804418
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hexanoic acid
CID 174859174
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride?
The IUPAC name of (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride (CID 56843334) is (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride.
What is the SMILES notation for (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride?
The canonical SMILES for (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride is COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.C[NH+]1CC[C@@]23c4c5ccc(O)c4OC2[C@H](O)C=C[C@@H]3[C@@H]1C5.C[NH+]1CC[C@@]23c4c5ccc(O)c4OC2[C@H](O)C=C[C@@H]3[C@@H]1C5.Cl.O=S(=O)([O-])[O-].
What is the InChIKey of (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride?
The InChIKey is NEEIRBRUMSTJRK-ISDBFPAMSA-N. The full InChI is InChI=1S/C18H21NO4.2C17H19NO3.ClH.H2O4S/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;2*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;;1-5(2,3)4/h3-4,13,16,21H,5-9H2,1-2H3;2*2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;(H2,1,2,3,4)/t13-,16?,17+,18-;2*10-,11+,13-,16?,17-;;/m111../s1.
What are the key properties of (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride?
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride has a molecular weight of 1020.59 g/mol, XLogP of -0.31, 1 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4S,4aS,7R,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol);sulfate;hydrochloride is sourced from PubChem (CID 56843334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).