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

C43H41NO10S — CID 156575135

About 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

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 (PubChem CID 156575135) has the molecular formula C43H41NO10S and a molecular weight of 763.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156575135
• Molecular Formula: C43H41NO10S
• Molecular Weight: 763.87 g/mol
• Exact Mass: 763.25
• IUPAC Name: 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
• SMILES: C=CCOC(=O)C1=C(/C=C/COc2ccc(COc3ccc4c(c3)OC3=CC(O)C=CC3=C4c3ccc(OC)cc3C)cc2OC)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C43H41NO10S/c1-6-17-52-43(48)40-37(55-42-38(25(3)45)41(47)44(40)42)8-7-18-51-33-16-9-26(20-36(33)50-5)23-53-29-12-15-32-35(22-29)54-34-21-27(46)10-13-31(34)39(32)30-14-11-28(49-4)19-24(30)2/h6-16,19-22,25,27,38,42,45-46H,1,17-18,23H2,2-5H3/b8-7+/t25-,27?,38+,42-/m1/s1
• InChIKey: DQCIWMVLYFALMJ-KDALQZJZSA-N
• XLogP: 6.39
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.87
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC(=O)C1=C(/C=C/COc2ccc(COc3ccc4c(c3)OC3=CC(O)C=CC3=C4c3ccc(OC)cc3C)cc2OC)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of 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?

The InChIKey is DQCIWMVLYFALMJ-KDALQZJZSA-N. The full InChI is InChI=1S/C43H41NO10S/c1-6-17-52-43(48)40-37(55-42-38(25(3)45)41(47)44(40)42)8-7-18-51-33-16-9-26(20-36(33)50-5)23-53-29-12-15-32-35(22-29)54-34-21-27(46)10-13-31(34)39(32)30-14-11-28(49-4)19-24(30)2/h6-16,19-22,25,27,38,42,45-46H,1,17-18,23H2,2-5H3/b8-7+/t25-,27?,38+,42-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 763.87 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156575135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).