[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate

C23H20N2O7 — CID 155536248

IUPAC[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate
SMILESO=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O7/c26-17-7-13-5-6-24-10-14-8-18-19(31-11-30-18)9-16(14)20(21(13)24)22(17)32-23(27)12-1-3-15(4-2-12)25(28)29/h1-4,7-9,17,20-22,26H,5-6,10-11H2/t17-,20-,21+,22+/m0/s1
InChIKeyMALJMCIIEURZLS-GUGJDKNPSA-N
MW436.42 g/mol
LogP2.52
Rot. Bonds3

About [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate

[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate (PubChem CID 155536248) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate
PubChem CID155536248
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate
SMILESO=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O7/c26-17-7-13-5-6-24-10-14-8-18-19(31-11-30-18)9-16(14)20(21(13)24)22(17)32-23(27)12-1-3-15(4-2-12)25(28)29/h1-4,7-9,17,20-22,26H,5-6,10-11H2/t17-,20-,21+,22+/m0/s1
InChIKeyMALJMCIIEURZLS-GUGJDKNPSA-N
XLogP2.52
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate?
The IUPAC name of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate (CID 155536248) is [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate?
The canonical SMILES for [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate is O=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate?
The InChIKey is MALJMCIIEURZLS-GUGJDKNPSA-N. The full InChI is InChI=1S/C23H20N2O7/c26-17-7-13-5-6-24-10-14-8-18-19(31-11-30-18)9-16(14)20(21(13)24)22(17)32-23(27)12-1-3-15(4-2-12)25(28)29/h1-4,7-9,17,20-22,26H,5-6,10-11H2/t17-,20-,21+,22+/m0/s1.
What are the key properties of [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate?
[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate has a molecular weight of 436.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate is sourced from PubChem (CID 155536248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).