(1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid

C20H19NO6 — CID 11874762

IUPAC(1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@@H]1N2C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3
InChIInChI=1S/C20H19NO6/c1-25-9-2-3-12-11(8-9)16-10(5-7-26-16)17-20-6-4-13(27-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/t10-,13+,14-,15+,16-,17-,20-/m0/s1
InChIKeyBSOQQWLMYGZOQB-UGIWWLGZSA-N
MW369.37 g/mol
LogP1.53
Rot. Bonds2

About (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid

(1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid (PubChem CID 11874762) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid
PubChem CID11874762
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@@H]1N2C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3
InChIInChI=1S/C20H19NO6/c1-25-9-2-3-12-11(8-9)16-10(5-7-26-16)17-20-6-4-13(27-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/t10-,13+,14-,15+,16-,17-,20-/m0/s1
InChIKeyBSOQQWLMYGZOQB-UGIWWLGZSA-N
XLogP1.53
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2S,3R,7R,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylate
CID 11874763
(1S,2R,3S,7S,16R,17R,18R)-10-methyl-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid
CID 98237898
(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,5R,7R)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5390016
(1S,2R,5R,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308948
(1R,5S,6R,7S)-3-(2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11875698
(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
(1S,2S,5R,6S,7R)-3-[(4-methoxyphenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124771031
(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11889691
1-cyclopropyl-5-methoxy-2-methyl-2,3-dihydroindole-3-carboxylic acid
CID 22397482
(1S,2R,5R,6R,7S)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308976

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid?
The IUPAC name of (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid (CID 11874762) is (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid?
The canonical SMILES for (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid is COc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@@H]1N2C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3.
What is the InChIKey of (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid?
The InChIKey is BSOQQWLMYGZOQB-UGIWWLGZSA-N. The full InChI is InChI=1S/C20H19NO6/c1-25-9-2-3-12-11(8-9)16-10(5-7-26-16)17-20-6-4-13(27-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/t10-,13+,14-,15+,16-,17-,20-/m0/s1.
What are the key properties of (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid?
(1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid has a molecular weight of 369.37 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7S,16S,17R,18R)-10-methoxy-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid is sourced from PubChem (CID 11874762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).