(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one

C17H17NO6 — CID 11638509

IUPAC(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C1c3cc4c(cc3C(=O)N[C@H]12)OCO4
InChIInChI=1S/C17H17NO6/c1-17(2)23-14-10(19)3-8-7-4-11-12(22-6-21-11)5-9(7)16(20)18-13(8)15(14)24-17/h3-5,10,13-15,19H,6H2,1-2H3,(H,18,20)/t10-,13+,14+,15-/m0/s1
InChIKeyLPEJWAYJYAIEFZ-QOWREQOWSA-N
MW331.32 g/mol
LogP0.81
Rot. Bonds

About (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one

(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one (PubChem CID 11638509) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one.

Molecular Properties

Compound Name(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one
PubChem CID11638509
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C1c3cc4c(cc3C(=O)N[C@H]12)OCO4
InChIInChI=1S/C17H17NO6/c1-17(2)23-14-10(19)3-8-7-4-11-12(22-6-21-11)5-9(7)16(20)18-13(8)15(14)24-17/h3-5,10,13-15,19H,6H2,1-2H3,(H,18,20)/t10-,13+,14+,15-/m0/s1
InChIKeyLPEJWAYJYAIEFZ-QOWREQOWSA-N
XLogP0.81
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one?
The IUPAC name of (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one (CID 11638509) is (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one.
What is the SMILES notation for (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one?
The canonical SMILES for (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C1c3cc4c(cc3C(=O)N[C@H]12)OCO4.
What is the InChIKey of (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one?
The InChIKey is LPEJWAYJYAIEFZ-QOWREQOWSA-N. The full InChI is InChI=1S/C17H17NO6/c1-17(2)23-14-10(19)3-8-7-4-11-12(22-6-21-11)5-9(7)16(20)18-13(8)15(14)24-17/h3-5,10,13-15,19H,6H2,1-2H3,(H,18,20)/t10-,13+,14+,15-/m0/s1.
What are the key properties of (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one?
(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one has a molecular weight of 331.32 g/mol, XLogP of 0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one is sourced from PubChem (CID 11638509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).