(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol

C17H21NO5 — CID 162966368

IUPAC(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
SMILESCO[C@H]1c2cc3c(cc2[C@]24CCN1[C@@H]2CC[C@H](O)[C@H]4O)OCO3
InChIInChI=1S/C17H21NO5/c1-21-16-9-6-12-13(23-8-22-12)7-10(9)17-4-5-18(16)14(17)3-2-11(19)15(17)20/h6-7,11,14-16,19-20H,2-5,8H2,1H3/t11-,14+,15+,16-,17+/m0/s1
InChIKeyBETMCQJBPVKOLI-PAZMTAOXSA-N
MW319.36 g/mol
LogP0.90
Rot. Bonds1

About (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol

(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol (PubChem CID 162966368) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol.

Molecular Properties

Compound Name(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
PubChem CID162966368
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
SMILESCO[C@H]1c2cc3c(cc2[C@]24CCN1[C@@H]2CC[C@H](O)[C@H]4O)OCO3
InChIInChI=1S/C17H21NO5/c1-21-16-9-6-12-13(23-8-22-12)7-10(9)17-4-5-18(16)14(17)3-2-11(19)15(17)20/h6-7,11,14-16,19-20H,2-5,8H2,1H3/t11-,14+,15+,16-,17+/m0/s1
InChIKeyBETMCQJBPVKOLI-PAZMTAOXSA-N
XLogP0.90
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol?
The IUPAC name of (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol (CID 162966368) is (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol.
What is the SMILES notation for (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol?
The canonical SMILES for (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol is CO[C@H]1c2cc3c(cc2[C@]24CCN1[C@@H]2CC[C@H](O)[C@H]4O)OCO3.
What is the InChIKey of (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol?
The InChIKey is BETMCQJBPVKOLI-PAZMTAOXSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-16-9-6-12-13(23-8-22-12)7-10(9)17-4-5-18(16)14(17)3-2-11(19)15(17)20/h6-7,11,14-16,19-20H,2-5,8H2,1H3/t11-,14+,15+,16-,17+/m0/s1.
What are the key properties of (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol?
(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol has a molecular weight of 319.36 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol is sourced from PubChem (CID 162966368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).