(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol

C17H19NO6 — CID 162924778

IUPAC(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol
SMILESCO[C@]1(O)C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5
InChIInChI=1S/C17H19NO6/c1-22-16(21)2-3-17-10-5-12-11(23-8-24-12)4-9(10)15(20)18(7-14(17)19)13(17)6-16/h2-5,13-15,19-21H,6-8H2,1H3/t13-,14+,15+,16+,17-/m0/s1
InChIKeyVNNZHWYQSRQRDI-UTSKFRMZSA-N
MW333.34 g/mol
LogP-0.00
Rot. Bonds1

About (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol

(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol (PubChem CID 162924778) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol.

Molecular Properties

Compound Name(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol
PubChem CID162924778
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol
SMILESCO[C@]1(O)C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5
InChIInChI=1S/C17H19NO6/c1-22-16(21)2-3-17-10-5-12-11(23-8-24-12)4-9(10)15(20)18(7-14(17)19)13(17)6-16/h2-5,13-15,19-21H,6-8H2,1H3/t13-,14+,15+,16+,17-/m0/s1
InChIKeyVNNZHWYQSRQRDI-UTSKFRMZSA-N
XLogP-0.00
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol?
The IUPAC name of (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol (CID 162924778) is (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol.
What is the SMILES notation for (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol?
The canonical SMILES for (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol is CO[C@]1(O)C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5.
What is the InChIKey of (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol?
The InChIKey is VNNZHWYQSRQRDI-UTSKFRMZSA-N. The full InChI is InChI=1S/C17H19NO6/c1-22-16(21)2-3-17-10-5-12-11(23-8-24-12)4-9(10)15(20)18(7-14(17)19)13(17)6-16/h2-5,13-15,19-21H,6-8H2,1H3/t13-,14+,15+,16+,17-/m0/s1.
What are the key properties of (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol?
(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol has a molecular weight of 333.34 g/mol, XLogP of -0.00, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol is sourced from PubChem (CID 162924778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).