3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid

C20H25NO6S — CID 170336659

IUPAC3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid
SMILESCN1CC[C@]23c4c5c(CCCS(=O)(=O)O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C20H25NO6S/c1-21-7-6-20-13-4-5-15(22)19(20)27-18-16(23)9-11(3-2-8-28(24,25)26)12(17(18)20)10-14(13)21/h4-5,9,13-15,19,22-23H,2-3,6-8,10H2,1H3,(H,24,25,26)/t13-,14+,15-,19-,20-/m0/s1
InChIKeyUZERXZLKQQKLJQ-WYIOCLOVSA-N
MW407.49 g/mol
LogP1.02
Rot. Bonds4

About 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid

3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid (PubChem CID 170336659) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid
PubChem CID170336659
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid
SMILESCN1CC[C@]23c4c5c(CCCS(=O)(=O)O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C20H25NO6S/c1-21-7-6-20-13-4-5-15(22)19(20)27-18-16(23)9-11(3-2-8-28(24,25)26)12(17(18)20)10-14(13)21/h4-5,9,13-15,19,22-23H,2-3,6-8,10H2,1H3,(H,24,25,26)/t13-,14+,15-,19-,20-/m0/s1
InChIKeyUZERXZLKQQKLJQ-WYIOCLOVSA-N
XLogP1.02
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid 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-7,9,11-triol
CID 18647916
[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-phenylmethanone
CID 67610118
(2R,3R,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 67635216
(2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 70281572
sodium;3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-4-methylhexan-2-one;hydride
CID 174253293
(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
(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
(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 177457491
(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 10545182
(4S,4aR,7S,7aR,12bS)-7,9,11-trihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;sulfuric acid
CID 90024218
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid (CID 170336659) is 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid is CN1CC[C@]23c4c5c(CCCS(=O)(=O)O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.
What is the InChIKey of 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid?
The InChIKey is UZERXZLKQQKLJQ-WYIOCLOVSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-21-7-6-20-13-4-5-15(22)19(20)27-18-16(23)9-11(3-2-8-28(24,25)26)12(17(18)20)10-14(13)21/h4-5,9,13-15,19,22-23H,2-3,6-8,10H2,1H3,(H,24,25,26)/t13-,14+,15-,19-,20-/m0/s1.
What are the key properties of 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid?
3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid has a molecular weight of 407.49 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid is sourced from PubChem (CID 170336659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).