bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate

C36H48N2O19S2 — CID 86270963

IUPACbis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
SMILESCOc1ccc2c3c1OC1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1OC1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O.O.O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C18H19NO4.2H2O4S.3H2O/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;2*1-5(2,3)4;;;/h2*3-6,13,16,21H,7-9H2,1-2H3;2*(H2,1,2,3,4);3*1H2/t2*13-,16?,17+,18-;;;;;/m11...../s1
InChIKeyDUIFSYZSLBRPRG-GQWZCNTASA-N
MW876.91 g/mol
LogP-2.13
Rot. Bonds2

About bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate

bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate (PubChem CID 86270963) has the molecular formula C36H48N2O19S2 and a molecular weight of 876.91 g/mol. Its IUPAC name is bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate.

Molecular Properties

Compound Namebis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
PubChem CID86270963
Molecular FormulaC36H48N2O19S2
Molecular Weight876.91 g/mol
Exact Mass876.23
IUPAC Namebis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
SMILESCOc1ccc2c3c1OC1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1OC1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O.O.O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C18H19NO4.2H2O4S.3H2O/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;2*1-5(2,3)4;;;/h2*3-6,13,16,21H,7-9H2,1-2H3;2*(H2,1,2,3,4);3*1H2/t2*13-,16?,17+,18-;;;;;/m11...../s1
InChIKeyDUIFSYZSLBRPRG-GQWZCNTASA-N
XLogP-2.13
TPSA361.70 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.91
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate with MolForge

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Related Compounds

bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
CID 90025535
(4R,7aR)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162137280
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 626987
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
(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,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 163658025
(1S,5S,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 123155089
(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

Frequently Asked Questions

What is the IUPAC name of bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate?
The IUPAC name of bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate (CID 86270963) is bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate.
What is the SMILES notation for bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate?
The canonical SMILES for bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate is COc1ccc2c3c1OC1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1OC1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O.O.O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate?
The InChIKey is DUIFSYZSLBRPRG-GQWZCNTASA-N. The full InChI is InChI=1S/2C18H19NO4.2H2O4S.3H2O/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;2*1-5(2,3)4;;;/h2*3-6,13,16,21H,7-9H2,1-2H3;2*(H2,1,2,3,4);3*1H2/t2*13-,16?,17+,18-;;;;;/m11...../s1.
What are the key properties of bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate?
bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate has a molecular weight of 876.91 g/mol, XLogP of -2.13, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate is sourced from PubChem (CID 86270963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).