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

C40H35NO10S — CID 156564626

IUPAC(5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-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(C)O)[C@H]6S5)c(OC)c4)ccc23)c(C)c1
InChIInChI=1S/C40H35NO10S/c1-21-16-25(47-3)9-12-27(21)36-28-11-8-24(43)18-31(28)51-32-19-26(10-13-29(32)36)50-20-23-7-14-30(33(17-23)48-4)49-15-5-6-34-37(40(45)46)41-38(44)35(22(2)42)39(41)52-34/h5-14,16-19,22,35,39,42H,15,20H2,1-4H3,(H,45,46)/b6-5+/t22?,35-,39+/m0/s1
InChIKeyKUHCMECSSZHDOY-CAXAFLPJSA-N
MW721.78 g/mol
LogP6.61
Rot. Bonds12

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

(5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 156564626) has the molecular formula C40H35NO10S and a molecular weight of 721.78 g/mol. Its IUPAC name is (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID156564626
Molecular FormulaC40H35NO10S
Molecular Weight721.78 g/mol
Exact Mass721.20
IUPAC Name(5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-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(C)O)[C@H]6S5)c(OC)c4)ccc23)c(C)c1
InChIInChI=1S/C40H35NO10S/c1-21-16-25(47-3)9-12-27(21)36-28-11-8-24(43)18-31(28)51-32-19-26(10-13-29(32)36)50-20-23-7-14-30(33(17-23)48-4)49-15-5-6-34-37(40(45)46)41-38(44)35(22(2)42)39(41)52-34/h5-14,16-19,22,35,39,42H,15,20H2,1-4H3,(H,45,46)/b6-5+/t22?,35-,39+/m0/s1
InChIKeyKUHCMECSSZHDOY-CAXAFLPJSA-N
XLogP6.61
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.78
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 156564626) is (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-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(C)O)[C@H]6S5)c(OC)c4)ccc23)c(C)c1.
What is the InChIKey of (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KUHCMECSSZHDOY-CAXAFLPJSA-N. The full InChI is InChI=1S/C40H35NO10S/c1-21-16-25(47-3)9-12-27(21)36-28-11-8-24(43)18-31(28)51-32-19-26(10-13-29(32)36)50-20-23-7-14-30(33(17-23)48-4)49-15-5-6-34-37(40(45)46)41-38(44)35(22(2)42)39(41)52-34/h5-14,16-19,22,35,39,42H,15,20H2,1-4H3,(H,45,46)/b6-5+/t22?,35-,39+/m0/s1.
What are the key properties of (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 721.78 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(1-hydroxyethyl)-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 156564626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).