[(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

C23H28N2O5S — CID 86270338

IUPAC[(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)O[C@H]1C=CC2[C@H]3Cc4c(CCC(=O)NCCS)cc(O)c5c4C2(CCN3)[C@H]1O5
InChIInChI=1S/C23H28N2O5S/c1-12(26)29-18-4-3-15-16-11-14-13(2-5-19(28)25-8-9-31)10-17(27)21-20(14)23(15,6-7-24-16)22(18)30-21/h3-4,10,15-16,18,22,24,27,31H,2,5-9,11H2,1H3,(H,25,28)/t15?,16-,18+,22+,23?/m1/s1
InChIKeyPZJYERYXJWCHBQ-MZIMCWEXSA-N
MW444.55 g/mol
LogP1.41
Rot. Bonds6

About [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

[(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 86270338) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID86270338
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)O[C@H]1C=CC2[C@H]3Cc4c(CCC(=O)NCCS)cc(O)c5c4C2(CCN3)[C@H]1O5
InChIInChI=1S/C23H28N2O5S/c1-12(26)29-18-4-3-15-16-11-14-13(2-5-19(28)25-8-9-31)10-17(27)21-20(14)23(15,6-7-24-16)22(18)30-21/h3-4,10,15-16,18,22,24,27,31H,2,5-9,11H2,1H3,(H,25,28)/t15?,16-,18+,22+,23?/m1/s1
InChIKeyPZJYERYXJWCHBQ-MZIMCWEXSA-N
XLogP1.41
TPSA96.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 86270338) is [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is CC(=O)O[C@H]1C=CC2[C@H]3Cc4c(CCC(=O)NCCS)cc(O)c5c4C2(CCN3)[C@H]1O5.
What is the InChIKey of [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is PZJYERYXJWCHBQ-MZIMCWEXSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-12(26)29-18-4-3-15-16-11-14-13(2-5-19(28)25-8-9-31)10-17(27)21-20(14)23(15,6-7-24-16)22(18)30-21/h3-4,10,15-16,18,22,24,27,31H,2,5-9,11H2,1H3,(H,25,28)/t15?,16-,18+,22+,23?/m1/s1.
What are the key properties of [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 444.55 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 86270338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).