(1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione

C18H18N2O5 — CID 134963221

IUPAC(1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione
SMILESO=C1[C@@H]2CC3=COC=C[C@H](O)C3N2C(=O)[C@@H]2CC3=CC=C[C@H](O)C3N12
InChIInChI=1S/C18H18N2O5/c21-13-3-1-2-9-6-11-17(23)20-12(18(24)19(11)15(9)13)7-10-8-25-5-4-14(22)16(10)20/h1-5,8,11-16,21-22H,6-7H2/t11-,12-,13-,14-,15?,16?/m0/s1
InChIKeyUPUVMIGAEMZRNH-WDIQJBNESA-N
MW342.35 g/mol
LogP-0.42
Rot. Bonds

About (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione

(1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione (PubChem CID 134963221) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione.

Molecular Properties

Compound Name(1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione
PubChem CID134963221
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione
SMILESO=C1[C@@H]2CC3=COC=C[C@H](O)C3N2C(=O)[C@@H]2CC3=CC=C[C@H](O)C3N12
InChIInChI=1S/C18H18N2O5/c21-13-3-1-2-9-6-11-17(23)20-12(18(24)19(11)15(9)13)7-10-8-25-5-4-14(22)16(10)20/h1-5,8,11-16,21-22H,6-7H2/t11-,12-,13-,14-,15?,16?/m0/s1
InChIKeyUPUVMIGAEMZRNH-WDIQJBNESA-N
XLogP-0.42
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione?
The IUPAC name of (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione (CID 134963221) is (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione.
What is the SMILES notation for (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione?
The canonical SMILES for (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione is O=C1[C@@H]2CC3=COC=C[C@H](O)C3N2C(=O)[C@@H]2CC3=CC=C[C@H](O)C3N12.
What is the InChIKey of (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione?
The InChIKey is UPUVMIGAEMZRNH-WDIQJBNESA-N. The full InChI is InChI=1S/C18H18N2O5/c21-13-3-1-2-9-6-11-17(23)20-12(18(24)19(11)15(9)13)7-10-8-25-5-4-14(22)16(10)20/h1-5,8,11-16,21-22H,6-7H2/t11-,12-,13-,14-,15?,16?/m0/s1.
What are the key properties of (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione?
(1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione has a molecular weight of 342.35 g/mol, XLogP of -0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,11S,15S)-5,15-dihydroxy-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione is sourced from PubChem (CID 134963221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).