[(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate

C37H45NO10 — CID 42619529

IUPAC[(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@@H]3[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C1)O2
InChIInChI=1S/C37H45NO10/c1-23-16-17-44-29(19-23)14-15-31(39)32-22-34-36(47-34)33(48-37(41)26-10-12-27(13-11-26)38(42)43)21-25(3)18-24(2)20-30-8-4-6-28(45-30)7-5-9-35(40)46-32/h4-6,9-16,24,28-34,36,39H,3,7-8,17-22H2,1-2H3/b9-5-,15-14+/t24-,28-,29+,30-,31-,32-,33-,34+,36+/m0/s1
InChIKeyFHPNYBUXQONNNM-XNWANKQASA-N
MW663.76 g/mol
LogP5.88
Rot. Bonds6

About [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate

[(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate (PubChem CID 42619529) has the molecular formula C37H45NO10 and a molecular weight of 663.76 g/mol. Its IUPAC name is [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate
PubChem CID42619529
Molecular FormulaC37H45NO10
Molecular Weight663.76 g/mol
Exact Mass663.30
IUPAC Name[(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@@H]3[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C1)O2
InChIInChI=1S/C37H45NO10/c1-23-16-17-44-29(19-23)14-15-31(39)32-22-34-36(47-34)33(48-37(41)26-10-12-27(13-11-26)38(42)43)21-25(3)18-24(2)20-30-8-4-6-28(45-30)7-5-9-35(40)46-32/h4-6,9-16,24,28-34,36,39H,3,7-8,17-22H2,1-2H3/b9-5-,15-14+/t24-,28-,29+,30-,31-,32-,33-,34+,36+/m0/s1
InChIKeyFHPNYBUXQONNNM-XNWANKQASA-N
XLogP5.88
TPSA146.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate (CID 42619529) is [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@@H]3[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C1)O2.
What is the InChIKey of [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate?
The InChIKey is FHPNYBUXQONNNM-XNWANKQASA-N. The full InChI is InChI=1S/C37H45NO10/c1-23-16-17-44-29(19-23)14-15-31(39)32-22-34-36(47-34)33(48-37(41)26-10-12-27(13-11-26)38(42)43)21-25(3)18-24(2)20-30-8-4-6-28(45-30)7-5-9-35(40)46-32/h4-6,9-16,24,28-34,36,39H,3,7-8,17-22H2,1-2H3/b9-5-,15-14+/t24-,28-,29+,30-,31-,32-,33-,34+,36+/m0/s1.
What are the key properties of [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate?
[(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate has a molecular weight of 663.76 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7S,8S,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 42619529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).