[(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate

C41H40N2O7 — CID 57400658

IUPAC[(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate
SMILESC=CCOc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)CN1C2
InChIInChI=1S/C41H40N2O7/c1-3-14-27-15-11-12-21-32(27)36(42-39(45)28-16-7-5-8-17-28)37(44)41(47)49-31-24-33-38(50-40(46)29-18-9-6-10-19-29)35-30(25-43(33)26-31)20-13-22-34(35)48-23-4-2/h3-13,15-22,31,33,36-38,44H,1-2,14,23-26H2,(H,42,45)/t31-,33-,36-,37+,38+/m0/s1
InChIKeyUTFCQQAIHHBQRA-GXCFLFNOSA-N
MW672.78 g/mol
LogP5.91
Rot. Bonds13

About [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate

[(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate (PubChem CID 57400658) has the molecular formula C41H40N2O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate.

Molecular Properties

Compound Name[(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate
PubChem CID57400658
Molecular FormulaC41H40N2O7
Molecular Weight672.78 g/mol
Exact Mass672.28
IUPAC Name[(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate
SMILESC=CCOc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)CN1C2
InChIInChI=1S/C41H40N2O7/c1-3-14-27-15-11-12-21-32(27)36(42-39(45)28-16-7-5-8-17-28)37(44)41(47)49-31-24-33-38(50-40(46)29-18-9-6-10-19-29)35-30(25-43(33)26-31)20-13-22-34(35)48-23-4-2/h3-13,15-22,31,33,36-38,44H,1-2,14,23-26H2,(H,42,45)/t31-,33-,36-,37+,38+/m0/s1
InChIKeyUTFCQQAIHHBQRA-GXCFLFNOSA-N
XLogP5.91
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate?
The IUPAC name of [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate (CID 57400658) is [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate.
What is the SMILES notation for [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate?
The canonical SMILES for [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate is C=CCOc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)CN1C2.
What is the InChIKey of [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate?
The InChIKey is UTFCQQAIHHBQRA-GXCFLFNOSA-N. The full InChI is InChI=1S/C41H40N2O7/c1-3-14-27-15-11-12-21-32(27)36(42-39(45)28-16-7-5-8-17-28)37(44)41(47)49-31-24-33-38(50-40(46)29-18-9-6-10-19-29)35-30(25-43(33)26-31)20-13-22-34(35)48-23-4-2/h3-13,15-22,31,33,36-38,44H,1-2,14,23-26H2,(H,42,45)/t31-,33-,36-,37+,38+/m0/s1.
What are the key properties of [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate?
[(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate has a molecular weight of 672.78 g/mol, XLogP of 5.91, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,10S,10aS)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-(2-prop-2-enylphenyl)propanoyl]oxy-9-prop-2-enoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl] benzoate is sourced from PubChem (CID 57400658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).