(6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

C46H40N2O9S — CID 139372184

IUPAC(6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
SMILESCOc1ccc(C2=C3C=CC(O)C=C3Oc3cc(OCc4ccc(OCC5=C(C(=O)O)N6C(=O)[C@@H](NC(=O)Cc7ccccc7)[C@H]6SC56CC6)cc4)ccc32)c(C)c1
InChIInChI=1S/C46H40N2O9S/c1-26-20-31(54-2)13-16-33(26)40-34-15-10-29(49)22-37(34)57-38-23-32(14-17-35(38)40)55-24-28-8-11-30(12-9-28)56-25-36-42(45(52)53)48-43(51)41(44(48)58-46(36)18-19-46)47-39(50)21-27-6-4-3-5-7-27/h3-17,20,22-23,29,41,44,49H,18-19,21,24-25H2,1-2H3,(H,47,50)(H,52,53)/t29?,41-,44-/m1/s1
InChIKeyRXKYKQREZSVDTA-VVTLEILHSA-N
MW796.90 g/mol
LogP6.48
Rot. Bonds12

About (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

(6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (PubChem CID 139372184) has the molecular formula C46H40N2O9S and a molecular weight of 796.90 g/mol. Its IUPAC name is (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
PubChem CID139372184
Molecular FormulaC46H40N2O9S
Molecular Weight796.90 g/mol
Exact Mass796.25
IUPAC Name(6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
SMILESCOc1ccc(C2=C3C=CC(O)C=C3Oc3cc(OCc4ccc(OCC5=C(C(=O)O)N6C(=O)[C@@H](NC(=O)Cc7ccccc7)[C@H]6SC56CC6)cc4)ccc32)c(C)c1
InChIInChI=1S/C46H40N2O9S/c1-26-20-31(54-2)13-16-33(26)40-34-15-10-29(49)22-37(34)57-38-23-32(14-17-35(38)40)55-24-28-8-11-30(12-9-28)56-25-36-42(45(52)53)48-43(51)41(44(48)58-46(36)18-19-46)47-39(50)21-27-6-4-3-5-7-27/h3-17,20,22-23,29,41,44,49H,18-19,21,24-25H2,1-2H3,(H,47,50)(H,52,53)/t29?,41-,44-/m1/s1
InChIKeyRXKYKQREZSVDTA-VVTLEILHSA-N
XLogP6.48
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid with MolForge

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Related Compounds

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-2-methoxyphenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 156575135
3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 175610854
(6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 155349422
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 126590770
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6S,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]spiro[7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-5,1'-cyclohexane]-2-carboxylate
CID 10816109
(6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 139372185
(4-methoxyphenyl)methyl (6R,7R)-3-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 102522897

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (CID 139372184) is (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is COc1ccc(C2=C3C=CC(O)C=C3Oc3cc(OCc4ccc(OCC5=C(C(=O)O)N6C(=O)[C@@H](NC(=O)Cc7ccccc7)[C@H]6SC56CC6)cc4)ccc32)c(C)c1.
What is the InChIKey of (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is RXKYKQREZSVDTA-VVTLEILHSA-N. The full InChI is InChI=1S/C46H40N2O9S/c1-26-20-31(54-2)13-16-33(26)40-34-15-10-29(49)22-37(34)57-38-23-32(14-17-35(38)40)55-24-28-8-11-30(12-9-28)56-25-36-42(45(52)53)48-43(51)41(44(48)58-46(36)18-19-46)47-39(50)21-27-6-4-3-5-7-27/h3-17,20,22-23,29,41,44,49H,18-19,21,24-25H2,1-2H3,(H,47,50)(H,52,53)/t29?,41-,44-/m1/s1.
What are the key properties of (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
(6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 796.90 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 139372184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).