(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol

C17H19NO4 — CID 638261

IUPAC(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol
SMILESCO[C@@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@@H]2C[C@@H]1O
InChIInChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyMKYLOMHWHWEFCT-LJISPDSOSA-N
MW301.34 g/mol
LogP1.40
Rot. Bonds1

About (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol

(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol (PubChem CID 638261) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol.

Molecular Properties

Compound Name(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol
PubChem CID638261
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol
SMILESCO[C@@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@@H]2C[C@@H]1O
InChIInChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyMKYLOMHWHWEFCT-LJISPDSOSA-N
XLogP1.40
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol with MolForge

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Related Compounds

(1S,13S,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol
CID 68509788
[(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate
CID 166627049
(1S,14S,17S,18S,19R)-14-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 162843615
(1S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 143947058
(1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 163160494
(1R,15S,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
CID 906431
(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,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate
CID 10405694
(1S,17S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 5319129
methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
CID 11089613
[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 57400300
(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
CID 25052935

Frequently Asked Questions

What is the IUPAC name of (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol?
The IUPAC name of (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol (CID 638261) is (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol.
What is the SMILES notation for (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol?
The canonical SMILES for (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol is CO[C@@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@@H]2C[C@@H]1O.
What is the InChIKey of (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol?
The InChIKey is MKYLOMHWHWEFCT-LJISPDSOSA-N. The full InChI is InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol?
(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol has a molecular weight of 301.34 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol is sourced from PubChem (CID 638261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).