(1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one

C21H22N2O4 — CID 163074039

IUPAC(1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one
SMILESC=C[C@@]12C=CCN3CC[C@@]4(c5cc(O)ccc5NC(=O)[C@@]4(C(=O)CO)C1)[C@@H]32
InChIInChI=1S/C21H22N2O4/c1-2-19-6-3-8-23-9-7-20(17(19)23)14-10-13(25)4-5-15(14)22-18(27)21(20,12-19)16(26)11-24/h2-6,10,17,24-25H,1,7-9,11-12H2,(H,22,27)/t17-,19+,20+,21-/m0/s1
InChIKeyATYHYLVKIPVPMW-KCLUMXDGSA-N
MW366.42 g/mol
LogP1.35
Rot. Bonds3

About (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one

(1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one (PubChem CID 163074039) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one.

Molecular Properties

Compound Name(1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one
PubChem CID163074039
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one
SMILESC=C[C@@]12C=CCN3CC[C@@]4(c5cc(O)ccc5NC(=O)[C@@]4(C(=O)CO)C1)[C@@H]32
InChIInChI=1S/C21H22N2O4/c1-2-19-6-3-8-23-9-7-20(17(19)23)14-10-13(25)4-5-15(14)22-18(27)21(20,12-19)16(26)11-24/h2-6,10,17,24-25H,1,7-9,11-12H2,(H,22,27)/t17-,19+,20+,21-/m0/s1
InChIKeyATYHYLVKIPVPMW-KCLUMXDGSA-N
XLogP1.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
The IUPAC name of (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one (CID 163074039) is (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one.
What is the SMILES notation for (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
The canonical SMILES for (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one is C=C[C@@]12C=CCN3CC[C@@]4(c5cc(O)ccc5NC(=O)[C@@]4(C(=O)CO)C1)[C@@H]32.
What is the InChIKey of (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
The InChIKey is ATYHYLVKIPVPMW-KCLUMXDGSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-19-6-3-8-23-9-7-20(17(19)23)14-10-13(25)4-5-15(14)22-18(27)21(20,12-19)16(26)11-24/h2-6,10,17,24-25H,1,7-9,11-12H2,(H,22,27)/t17-,19+,20+,21-/m0/s1.
What are the key properties of (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
(1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one has a molecular weight of 366.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one is sourced from PubChem (CID 163074039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).