(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C41H37NO10 — CID 156564643

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCc4ccc(OC/C=C/C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)c(OC)c4)ccc23)c(C)c1
InChIInChI=1S/C41H37NO10/c1-22-16-27(48-3)9-12-29(22)38-30-11-8-26(44)19-34(30)52-35-20-28(10-13-31(35)38)51-21-24-7-14-33(36(17-24)49-4)50-15-5-6-25-18-32-37(23(2)43)40(45)42(32)39(25)41(46)47/h5-14,16-17,19-20,23,32,37,43H,15,18,21H2,1-4H3,(H,46,47)/b6-5+/t23-,32-,37-/m1/s1
InChIKeyQCOMELCEMVWBQG-UWMQHVSQSA-N
MW703.74 g/mol
LogP6.35
Rot. Bonds12

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 156564643) has the molecular formula C41H37NO10 and a molecular weight of 703.74 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID156564643
Molecular FormulaC41H37NO10
Molecular Weight703.74 g/mol
Exact Mass703.24
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCc4ccc(OC/C=C/C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)c(OC)c4)ccc23)c(C)c1
InChIInChI=1S/C41H37NO10/c1-22-16-27(48-3)9-12-29(22)38-30-11-8-26(44)19-34(30)52-35-20-28(10-13-31(35)38)51-21-24-7-14-33(36(17-24)49-4)50-15-5-6-25-18-32-37(23(2)43)40(45)42(32)39(25)41(46)47/h5-14,16-17,19-20,23,32,37,43H,15,18,21H2,1-4H3,(H,46,47)/b6-5+/t23-,32-,37-/m1/s1
InChIKeyQCOMELCEMVWBQG-UWMQHVSQSA-N
XLogP6.35
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 156564643) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCc4ccc(OC/C=C/C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)c(OC)c4)ccc23)c(C)c1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QCOMELCEMVWBQG-UWMQHVSQSA-N. The full InChI is InChI=1S/C41H37NO10/c1-22-16-27(48-3)9-12-29(22)38-30-11-8-26(44)19-34(30)52-35-20-28(10-13-31(35)38)51-21-24-7-14-33(36(17-24)49-4)50-15-5-6-25-18-32-37(23(2)43)40(45)42(32)39(25)41(46)47/h5-14,16-17,19-20,23,32,37,43H,15,18,21H2,1-4H3,(H,46,47)/b6-5+/t23-,32-,37-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 703.74 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 156564643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).