(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid

C20H17NO6S2 — CID 98272795

IUPAC(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
SMILESCOc1cccc2c1OC(=O)[C@@H]1[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H]2[C@H]34)[C@@H]1C(=O)O
InChIInChI=1S/C20H17NO6S2/c1-26-9-4-2-3-6-10-11-7-5-8(15(11)28-17-16(10)29-20(25)21-17)12(18(22)23)13(7)19(24)27-14(6)9/h2-4,7-8,10-13,15H,5H2,1H3,(H,21,25)(H,22,23)/t7-,8+,10-,11+,12+,13-,15+/m1/s1
InChIKeyLETQKJKEXLWDSX-YMGKNNFQSA-N
MW431.49 g/mol
LogP2.55
Rot. Bonds2

About (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid

(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid (PubChem CID 98272795) has the molecular formula C20H17NO6S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
PubChem CID98272795
Molecular FormulaC20H17NO6S2
Molecular Weight431.49 g/mol
Exact Mass431.05
IUPAC Name(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
SMILESCOc1cccc2c1OC(=O)[C@@H]1[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H]2[C@H]34)[C@@H]1C(=O)O
InChIInChI=1S/C20H17NO6S2/c1-26-9-4-2-3-6-10-11-7-5-8(15(11)28-17-16(10)29-20(25)21-17)12(18(22)23)13(7)19(24)27-14(6)9/h2-4,7-8,10-13,15H,5H2,1H3,(H,21,25)(H,22,23)/t7-,8+,10-,11+,12+,13-,15+/m1/s1
InChIKeyLETQKJKEXLWDSX-YMGKNNFQSA-N
XLogP2.55
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4R,5R,6R,15R,22R)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142061
(1R,2R,4R,5R,6R,15R,22S)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142058
(1R,10R,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874634
(1S,10S,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874631
3-[(1S,2R,9R,10S,11S,12S,16S)-9-(2-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124711322
(1S,2R,9S,10S,11S,12S,16R)-9-(2-methoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124832604
6-[(1R,2R,9R,10R,11R,12R,16S)-9-(2-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 98176493
2-[(9S)-9-(2-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-phenylacetamide
CID 19250188
(1R,2S,9R,10R,11S)-9-(2-hydroxy-3-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 99643088
(1R,2S,9S,10S,11S)-9-(2-hydroxy-3-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 1398746
(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
CID 98144510
(1R,2R,4S,5S,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
CID 98144509

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid?
The IUPAC name of (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid (CID 98272795) is (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid?
The canonical SMILES for (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid is COc1cccc2c1OC(=O)[C@@H]1[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H]2[C@H]34)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid?
The InChIKey is LETQKJKEXLWDSX-YMGKNNFQSA-N. The full InChI is InChI=1S/C20H17NO6S2/c1-26-9-4-2-3-6-10-11-7-5-8(15(11)28-17-16(10)29-20(25)21-17)12(18(22)23)13(7)19(24)27-14(6)9/h2-4,7-8,10-13,15H,5H2,1H3,(H,21,25)(H,22,23)/t7-,8+,10-,11+,12+,13-,15+/m1/s1.
What are the key properties of (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid?
(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid is sourced from PubChem (CID 98272795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).