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

C24H32NNaO4 — CID 174253293

IUPACsodium;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
SMILESCCC(C)C(C(C)=O)c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C.[H-].[Na+]
InChIInChI=1S/C24H31NO4.Na.H/c1-5-12(2)20(13(3)26)14-11-19(28)22-21-15(14)10-17-16-6-7-18(27)23(29-22)24(16,21)8-9-25(17)4;;/h6-7,11-12,16-18,20,23,27-28H,5,8-10H2,1-4H3;;/q;+1;-1/t12?,16-,17+,18-,20?,23-,24-;;/m0../s1
InChIKeyWOSIUVINCUPQAO-LDVDVDOGSA-N
MW421.51 g/mol
LogP0.03
Rot. Bonds4

About 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

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 (PubChem CID 174253293) has the molecular formula C24H32NNaO4 and a molecular weight of 421.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID174253293
Molecular FormulaC24H32NNaO4
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Namesodium;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
SMILESCCC(C)C(C(C)=O)c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C.[H-].[Na+]
InChIInChI=1S/C24H31NO4.Na.H/c1-5-12(2)20(13(3)26)14-11-19(28)22-21-15(14)10-17-16-6-7-18(27)23(29-22)24(16,21)8-9-25(17)4;;/h6-7,11-12,16-18,20,23,27-28H,5,8-10H2,1-4H3;;/q;+1;-1/t12?,16-,17+,18-,20?,23-,24-;;/m0../s1
InChIKeyWOSIUVINCUPQAO-LDVDVDOGSA-N
XLogP0.03
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
(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
(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
(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
(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
(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
(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
1-[2-[(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]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
CID 174972841
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(C(C)=O)c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C.[H-].[Na+].
What is the InChIKey of 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?
The InChIKey is WOSIUVINCUPQAO-LDVDVDOGSA-N. The full InChI is InChI=1S/C24H31NO4.Na.H/c1-5-12(2)20(13(3)26)14-11-19(28)22-21-15(14)10-17-16-6-7-18(27)23(29-22)24(16,21)8-9-25(17)4;;/h6-7,11-12,16-18,20,23,27-28H,5,8-10H2,1-4H3;;/q;+1;-1/t12?,16-,17+,18-,20?,23-,24-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 421.51 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174253293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).