bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate

C46H46N2O10 — CID 66989091

IUPACbis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate
SMILESCN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)OC(=O)c1ccc2ccc(C(=O)OC3(O)CC=C4C[C@@H]5[C@@H]6C=C[C@H](O)[C@@H]7OC3=C4[C@]67CCN5C)cc2c1
InChIInChI=1S/C46H46N2O10/c1-47-17-15-43-29-7-9-33(49)37(43)55-39-35(43)24(21-31(29)47)11-13-45(39,53)57-41(51)26-5-3-23-4-6-27(20-28(23)19-26)42(52)58-46(54)14-12-25-22-32-30-8-10-34(50)38-44(30,16-18-48(32)2)36(25)40(46)56-38/h3-12,19-20,29-34,37-38,49-50,53-54H,13-18,21-22H2,1-2H3/t29-,30-,31+,32+,33-,34-,37-,38-,43-,44-,45?,46?/m0/s1
InChIKeyWISWCYYNOCMGQD-AUHDBAONSA-N
MW786.88 g/mol
LogP3.78
Rot. Bonds4

About bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate

bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate (PubChem CID 66989091) has the molecular formula C46H46N2O10 and a molecular weight of 786.88 g/mol. Its IUPAC name is bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate.

Molecular Properties

Compound Namebis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate
PubChem CID66989091
Molecular FormulaC46H46N2O10
Molecular Weight786.88 g/mol
Exact Mass786.32
IUPAC Namebis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate
SMILESCN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)OC(=O)c1ccc2ccc(C(=O)OC3(O)CC=C4C[C@@H]5[C@@H]6C=C[C@H](O)[C@@H]7OC3=C4[C@]67CCN5C)cc2c1
InChIInChI=1S/C46H46N2O10/c1-47-17-15-43-29-7-9-33(49)37(43)55-39-35(43)24(21-31(29)47)11-13-45(39,53)57-41(51)26-5-3-23-4-6-27(20-28(23)19-26)42(52)58-46(54)14-12-25-22-32-30-8-10-34(50)38-44(30,16-18-48(32)2)36(25)40(46)56-38/h3-12,19-20,29-34,37-38,49-50,53-54H,13-18,21-22H2,1-2H3/t29-,30-,31+,32+,33-,34-,37-,38-,43-,44-,45?,46?/m0/s1
InChIKeyWISWCYYNOCMGQD-AUHDBAONSA-N
XLogP3.78
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.88
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate?
The IUPAC name of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate (CID 66989091) is bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate.
What is the SMILES notation for bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate?
The canonical SMILES for bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate is CN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)OC(=O)c1ccc2ccc(C(=O)OC3(O)CC=C4C[C@@H]5[C@@H]6C=C[C@H](O)[C@@H]7OC3=C4[C@]67CCN5C)cc2c1.
What is the InChIKey of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate?
The InChIKey is WISWCYYNOCMGQD-AUHDBAONSA-N. The full InChI is InChI=1S/C46H46N2O10/c1-47-17-15-43-29-7-9-33(49)37(43)55-39-35(43)24(21-31(29)47)11-13-45(39,53)57-41(51)26-5-3-23-4-6-27(20-28(23)19-26)42(52)58-46(54)14-12-25-22-32-30-8-10-34(50)38-44(30,16-18-48(32)2)36(25)40(46)56-38/h3-12,19-20,29-34,37-38,49-50,53-54H,13-18,21-22H2,1-2H3/t29-,30-,31+,32+,33-,34-,37-,38-,43-,44-,45?,46?/m0/s1.
What are the key properties of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate?
bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate has a molecular weight of 786.88 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate is sourced from PubChem (CID 66989091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).