(1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

C21H20N2O6 — CID 139216110

IUPAC(1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3c4c(O)cccc4[C@@H](N4CCCC4=O)C[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H20N2O6/c24-12-4-1-3-10-11(22-8-2-5-15(22)25)9-14-21-7-6-13(29-21)16(20(27)28)17(21)19(26)23(14)18(10)12/h1,3-4,6-7,11,13-14,16-17,24H,2,5,8-9H2,(H,27,28)/t11-,13+,14-,16+,17-,21+/m0/s1
InChIKeyQTAXUBHHTVIMME-REKIWUEVSA-N
MW396.40 g/mol
LogP1.20
Rot. Bonds2

About (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

(1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid (PubChem CID 139216110) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
PubChem CID139216110
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3c4c(O)cccc4[C@@H](N4CCCC4=O)C[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H20N2O6/c24-12-4-1-3-10-11(22-8-2-5-15(22)25)9-14-21-7-6-13(29-21)16(20(27)28)17(21)19(26)23(14)18(10)12/h1,3-4,6-7,11,13-14,16-17,24H,2,5,8-9H2,(H,27,28)/t11-,13+,14-,16+,17-,21+/m0/s1
InChIKeyQTAXUBHHTVIMME-REKIWUEVSA-N
XLogP1.20
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid with MolForge

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Related Compounds

(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
CID 139216097
(1R,2S,4S,13S,14R,15S)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
CID 139216101
(1S,2R,9R,10S,11R)-8-oxo-14-oxa-3-thia-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 102136322
1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one
CID 27914694
(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
CID 163046092
methyl (1S,2S,4S,17R,18S,19S,20S,22S)-16-oxo-4-(2-oxopyrrolidin-1-yl)-21,23-dioxa-15-azaheptacyclo[17.3.1.01,17.02,15.05,14.08,13.020,22]tricosa-5(14),6,8,10,12-pentaene-18-carboxylate
CID 139216172
(1S,2R,3S,7S,16R,17S,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8,10,12,19-tetraene-17-carboxylic acid
CID 98237892
(1S,2R,3S,7R,16S,17R,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8,10,12,19-tetraene-17-carboxylic acid
CID 124536591
(1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one
CID 102574965
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1R,2R,12S,13R,14S)-11-oxo-17-oxa-3-thia-10-azapentacyclo[12.2.1.01,12.02,10.04,9]heptadeca-4,6,8,15-tetraene-13-carboxylic acid
CID 102136327
(1S,2R,5R,6R,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18477556

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The IUPAC name of (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid (CID 139216110) is (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The canonical SMILES for (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid is O=C(O)[C@H]1[C@H]2C(=O)N3c4c(O)cccc4[C@@H](N4CCCC4=O)C[C@H]3[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The InChIKey is QTAXUBHHTVIMME-REKIWUEVSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-12-4-1-3-10-11(22-8-2-5-15(22)25)9-14-21-7-6-13(29-21)16(20(27)28)17(21)19(26)23(14)18(10)12/h1,3-4,6-7,11,13-14,16-17,24H,2,5,8-9H2,(H,27,28)/t11-,13+,14-,16+,17-,21+/m0/s1.
What are the key properties of (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
(1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 139216110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).