(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

C20H18NO6- — CID 11874763

IUPAC(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
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)/p-1/t10-,13+,14-,15+,16+,17-,20-/m0/s1
InChIKeyBSOQQWLMYGZOQB-XMYGDYTESA-M
MW368.37 g/mol
LogP0.19
Rot. Bonds2

About (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

(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 (PubChem CID 11874763) has the molecular formula C20H18NO6- and a molecular weight of 368.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11874763
Molecular FormulaC20H18NO6-
Molecular Weight368.37 g/mol
Exact Mass368.11
IUPAC Name(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
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)/p-1/t10-,13+,14-,15+,16+,17-,20-/m0/s1
InChIKeyBSOQQWLMYGZOQB-XMYGDYTESA-M
XLogP0.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(1S,2S,5R,6S,7R)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7003351
(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-carboxylate
CID 23308947
(1S,2S,5S,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-carboxylate
CID 21174086
(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11885394
(1S,2S,5S,6R,7R)-3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7639829
(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 11874525
(1S,2S,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11873998

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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,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?
The InChIKey is BSOQQWLMYGZOQB-XMYGDYTESA-M. 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)/p-1/t10-,13+,14-,15+,16+,17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.37 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11874763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).