(1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione

C18H18N2O6 — CID 57325640

IUPAC(1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione
SMILESO=C1[C@@H]2CC3=COC=C[C@H](O)[C@H]3N2C(=O)[C@@H]2CC3=COC=C[C@H](O)[C@H]3N12
InChIInChI=1S/C18H18N2O6/c21-13-1-3-25-7-9-5-11-18(24)20-12(17(23)19(11)15(9)13)6-10-8-26-4-2-14(22)16(10)20/h1-4,7-8,11-16,21-22H,5-6H2/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyQOPCBJCFMPZUQO-QNILMXGZSA-N
MW358.35 g/mol
LogP-0.48
Rot. Bonds

About (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione

(1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione (PubChem CID 57325640) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione.

Molecular Properties

Compound Name(1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione
PubChem CID57325640
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione
SMILESO=C1[C@@H]2CC3=COC=C[C@H](O)[C@H]3N2C(=O)[C@@H]2CC3=COC=C[C@H](O)[C@H]3N12
InChIInChI=1S/C18H18N2O6/c21-13-1-3-25-7-9-5-11-18(24)20-12(17(23)19(11)15(9)13)6-10-8-26-4-2-14(22)16(10)20/h1-4,7-8,11-16,21-22H,5-6H2/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyQOPCBJCFMPZUQO-QNILMXGZSA-N
XLogP-0.48
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione?
The IUPAC name of (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione (CID 57325640) is (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione.
What is the SMILES notation for (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione?
The canonical SMILES for (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione is O=C1[C@@H]2CC3=COC=C[C@H](O)[C@H]3N2C(=O)[C@@H]2CC3=COC=C[C@H](O)[C@H]3N12.
What is the InChIKey of (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione?
The InChIKey is QOPCBJCFMPZUQO-QNILMXGZSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-13-1-3-25-7-9-5-11-18(24)20-12(17(23)19(11)15(9)13)6-10-8-26-4-2-14(22)16(10)20/h1-4,7-8,11-16,21-22H,5-6H2/t11-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione?
(1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione has a molecular weight of 358.35 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,12S,15S,16S)-5,16-dihydroxy-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraene-2,13-dione is sourced from PubChem (CID 57325640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).