bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate

C44H64N2O23 — CID 23724881

IUPACbis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1
InChIKeyJMBRWJAVUIITGV-LNNMZZBZSA-N
MW988.99 g/mol
LogP-4.50
Rot. Bonds8

About bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate

bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate (PubChem CID 23724881) has the molecular formula C44H64N2O23 and a molecular weight of 988.99 g/mol. Its IUPAC name is bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate.

Molecular Properties

Compound Namebis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate
PubChem CID23724881
Molecular FormulaC44H64N2O23
Molecular Weight988.99 g/mol
Exact Mass988.39
IUPAC Namebis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1
InChIKeyJMBRWJAVUIITGV-LNNMZZBZSA-N
XLogP-4.50
TPSA465.16 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.99
LogP ≤ 5-4.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate?
The IUPAC name of bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate (CID 23724881) is bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate.
What is the SMILES notation for bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate?
The canonical SMILES for bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate is COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate?
The InChIKey is JMBRWJAVUIITGV-LNNMZZBZSA-N. The full InChI is InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1.
What are the key properties of bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate?
bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate has a molecular weight of 988.99 g/mol, XLogP of -4.50, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);bis((2R,3R)-2,3-dihydroxybutanedioic acid);pentahydrate is sourced from PubChem (CID 23724881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).