(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate

C18H21NO5 — CID 163027618

IUPAC(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate
SMILESCC(=O)OC1CCC23CC(O)N(Cc4cc5c(cc42)OCO5)C3C1
InChIInChI=1S/C18H21NO5/c1-10(20)24-12-2-3-18-7-17(21)19(16(18)5-12)8-11-4-14-15(6-13(11)18)23-9-22-14/h4,6,12,16-17,21H,2-3,5,7-9H2,1H3
InChIKeyOMAXREMMBFIYGY-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.67
Rot. Bonds1

About (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate

(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate (PubChem CID 163027618) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate.

Molecular Properties

Compound Name(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate
PubChem CID163027618
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate
SMILESCC(=O)OC1CCC23CC(O)N(Cc4cc5c(cc42)OCO5)C3C1
InChIInChI=1S/C18H21NO5/c1-10(20)24-12-2-3-18-7-17(21)19(16(18)5-12)8-11-4-14-15(6-13(11)18)23-9-22-14/h4,6,12,16-17,21H,2-3,5,7-9H2,1H3
InChIKeyOMAXREMMBFIYGY-UHFFFAOYSA-N
XLogP1.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate with MolForge

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Related Compounds

[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate
CID 162974017
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
(1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-ol
CID 163038655
[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
CID 22213283
[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 22213304
[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
CID 102484899
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-13,16,17-triol
CID 162892479
[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate
CID 11003593
(1R,13S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
CID 101147065

Frequently Asked Questions

What is the IUPAC name of (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate?
The IUPAC name of (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate (CID 163027618) is (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate.
What is the SMILES notation for (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate?
The canonical SMILES for (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate is CC(=O)OC1CCC23CC(O)N(Cc4cc5c(cc42)OCO5)C3C1.
What is the InChIKey of (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate?
The InChIKey is OMAXREMMBFIYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10(20)24-12-2-3-18-7-17(21)19(16(18)5-12)8-11-4-14-15(6-13(11)18)23-9-22-14/h4,6,12,16-17,21H,2-3,5,7-9H2,1H3.
What are the key properties of (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate?
(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate has a molecular weight of 331.37 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate is sourced from PubChem (CID 163027618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).