(1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol

C16H17NO5 — CID 44631943

IUPAC(1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol
SMILESO[C@H]1[C@H]2c3cc4c(cc3CN3OCCC(=C[C@H]1O)[C@H]23)OCO4
InChIInChI=1S/C16H17NO5/c18-11-3-8-1-2-22-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14+,15-,16-/m1/s1
InChIKeyJGBGFTFPFIMGIJ-MSQAHXEGSA-N
MW303.31 g/mol
LogP0.68
Rot. Bonds

About (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol

(1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol (PubChem CID 44631943) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol.

Molecular Properties

Compound Name(1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol
PubChem CID44631943
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol
SMILESO[C@H]1[C@H]2c3cc4c(cc3CN3OCCC(=C[C@H]1O)[C@H]23)OCO4
InChIInChI=1S/C16H17NO5/c18-11-3-8-1-2-22-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14+,15-,16-/m1/s1
InChIKeyJGBGFTFPFIMGIJ-MSQAHXEGSA-N
XLogP0.68
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol with MolForge

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Related Compounds

(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
(1S,17S,18R,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol;hydrochloride
CID 126963587
(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol phosphate
CID 56943202
benzoic acid;(1S,17S,18S,19S)-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 56943230
(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,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol
CID 72548175
(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,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate
CID 53341695
(1S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-one;yttrium
CID 58417945
[(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] octadecanoate
CID 54764248
(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) 2-phenylsulfanylacetate
CID 146322354
4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 618065

Frequently Asked Questions

What is the IUPAC name of (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol?
The IUPAC name of (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol (CID 44631943) is (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol.
What is the SMILES notation for (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol?
The canonical SMILES for (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol is O[C@H]1[C@H]2c3cc4c(cc3CN3OCCC(=C[C@H]1O)[C@H]23)OCO4.
What is the InChIKey of (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol?
The InChIKey is JGBGFTFPFIMGIJ-MSQAHXEGSA-N. The full InChI is InChI=1S/C16H17NO5/c18-11-3-8-1-2-22-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14+,15-,16-/m1/s1.
What are the key properties of (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol?
(1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol has a molecular weight of 303.31 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol is sourced from PubChem (CID 44631943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).