(1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid

C20H23NO6 — CID 71730829

IUPAC(1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid
SMILESCOC(=O)[C@@H]1Cc2cc(OC)ccc2[C@@]23C[C@H](C)[C@@H](C(=O)O)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H23NO6/c1-10-9-20-13-5-4-12(26-2)6-11(13)7-15(19(25)27-3)21(20)16(22)8-14(20)17(10)18(23)24/h4-6,10,14-15,17H,7-9H2,1-3H3,(H,23,24)/t10-,14-,15-,17+,20-/m0/s1
InChIKeyACZBXOPMODDZMW-BNIAMBOXSA-N
MW373.41 g/mol
LogP1.58
Rot. Bonds3

About (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid

(1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid (PubChem CID 71730829) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid
PubChem CID71730829
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name(1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid
SMILESCOC(=O)[C@@H]1Cc2cc(OC)ccc2[C@@]23C[C@H](C)[C@@H](C(=O)O)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H23NO6/c1-10-9-20-13-5-4-12(26-2)6-11(13)7-15(19(25)27-3)21(20)16(22)8-14(20)17(10)18(23)24/h4-6,10,14-15,17H,7-9H2,1-3H3,(H,23,24)/t10-,14-,15-,17+,20-/m0/s1
InChIKeyACZBXOPMODDZMW-BNIAMBOXSA-N
XLogP1.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid?
The IUPAC name of (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid (CID 71730829) is (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid.
What is the SMILES notation for (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid?
The canonical SMILES for (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid is COC(=O)[C@@H]1Cc2cc(OC)ccc2[C@@]23C[C@H](C)[C@@H](C(=O)O)[C@@H]2CC(=O)N13.
What is the InChIKey of (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid?
The InChIKey is ACZBXOPMODDZMW-BNIAMBOXSA-N. The full InChI is InChI=1S/C20H23NO6/c1-10-9-20-13-5-4-12(26-2)6-11(13)7-15(19(25)27-3)21(20)16(22)8-14(20)17(10)18(23)24/h4-6,10,14-15,17H,7-9H2,1-3H3,(H,23,24)/t10-,14-,15-,17+,20-/m0/s1.
What are the key properties of (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid?
(1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid is sourced from PubChem (CID 71730829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).