(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

C17H19NO5 — CID 68509788

IUPAC(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
SMILESCO[C@]1(O)C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O
InChIInChI=1S/C17H19NO5/c1-21-17(20)5-11-12-7-18(13(11)4-16(17)19)6-9-2-14-15(3-10(9)12)23-8-22-14/h2-3,5,12-13,16,19-20H,4,6-8H2,1H3/t12-,13-,16-,17+/m0/s1
InChIKeyZQYURJNFSWRJDB-MGBSGCIJSA-N
MW317.34 g/mol
LogP0.72
Rot. Bonds1

About (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

(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 (PubChem CID 68509788) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68509788
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(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
SMILESCO[C@]1(O)C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O
InChIInChI=1S/C17H19NO5/c1-21-17(20)5-11-12-7-18(13(11)4-16(17)19)6-9-2-14-15(3-10(9)12)23-8-22-14/h2-3,5,12-13,16,19-20H,4,6-8H2,1H3/t12-,13-,16-,17+/m0/s1
InChIKeyZQYURJNFSWRJDB-MGBSGCIJSA-N
XLogP0.72
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]1(O)C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ZQYURJNFSWRJDB-MGBSGCIJSA-N. The full InChI is InChI=1S/C17H19NO5/c1-21-17(20)5-11-12-7-18(13(11)4-16(17)19)6-9-2-14-15(3-10(9)12)23-8-22-14/h2-3,5,12-13,16,19-20H,4,6-8H2,1H3/t12-,13-,16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.34 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68509788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).