(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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride

C26H39ClN2O7S — CID 70507709

IUPAC(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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride
SMILESC1CCC2(CC1)CCCN2.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl.O=S(=O)(O)O
InChIInChI=1S/C17H19NO3.C9H17N.ClH.H2O4S/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2-5-9(6-3-1)7-4-8-10-9;;1-5(2,3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;10H,1-8H2;1H;(H2,1,2,3,4)/t10-,11+,13-,16-,17-;;;/m0.../s1
InChIKeyFZZNPENNIQPXKW-JGHDFLKSSA-N
MW559.13 g/mol
LogP3.04
Rot. Bonds

About (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride

(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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride (PubChem CID 70507709) has the molecular formula C26H39ClN2O7S and a molecular weight of 559.13 g/mol. Its IUPAC name is (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride.

Molecular Properties

Compound Name(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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride
PubChem CID70507709
Molecular FormulaC26H39ClN2O7S
Molecular Weight559.13 g/mol
Exact Mass558.22
IUPAC Name(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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride
SMILESC1CCC2(CC1)CCCN2.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl.O=S(=O)(O)O
InChIInChI=1S/C17H19NO3.C9H17N.ClH.H2O4S/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2-5-9(6-3-1)7-4-8-10-9;;1-5(2,3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;10H,1-8H2;1H;(H2,1,2,3,4)/t10-,11+,13-,16-,17-;;;/m0.../s1
InChIKeyFZZNPENNIQPXKW-JGHDFLKSSA-N
XLogP3.04
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.13
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride with MolForge

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Related Compounds

(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;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(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 123662476
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
(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;prop-2-enoic acid
CID 157387761
(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;2-hydroxypropanoic acid
CID 25032502
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
CID 23450082
bis((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);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid
CID 173152091
(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;21,22-dihydroporphyrin
CID 68571235
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(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;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 67797563

Frequently Asked Questions

What is the IUPAC name of (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride?
The IUPAC name of (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride (CID 70507709) is (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride.
What is the SMILES notation for (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride?
The canonical SMILES for (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride is C1CCC2(CC1)CCCN2.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl.O=S(=O)(O)O.
What is the InChIKey of (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride?
The InChIKey is FZZNPENNIQPXKW-JGHDFLKSSA-N. The full InChI is InChI=1S/C17H19NO3.C9H17N.ClH.H2O4S/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2-5-9(6-3-1)7-4-8-10-9;;1-5(2,3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;10H,1-8H2;1H;(H2,1,2,3,4)/t10-,11+,13-,16-,17-;;;/m0.../s1.
What are the key properties of (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride?
(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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride has a molecular weight of 559.13 g/mol, XLogP of 3.04, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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;1-azaspiro[4.5]decane;sulfuric acid;hydrochloride is sourced from PubChem (CID 70507709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).