[6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate

C42H44N2O8 — CID 170857738

About [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate

[6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate (PubChem CID 170857738) has the molecular formula C42H44N2O8 and a molecular weight of 704.82 g/mol. Its IUPAC name is [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate
• PubChem CID: 170857738
• Molecular Formula: C42H44N2O8
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.31
• IUPAC Name: [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate
• SMILES: COc1c(OC(=O)[C@H](N)Cc2ccccc2)cc2oc3cc(OC(=O)C(N)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
• InChI: InChI=1S/C42H44N2O8/c1-24(2)16-18-28-32(51-41(47)30(43)20-26-12-8-6-9-13-26)22-34-37(38(28)45)39(46)36-29(19-17-25(3)4)40(49-5)35(23-33(36)50-34)52-42(48)31(44)21-27-14-10-7-11-15-27/h6-17,22-23,30-31,45H,18-21,43-44H2,1-5H3/t30?,31-/m1/s1
• InChIKey: NBCMAGNHKQUPHL-NLIBRCFJSA-N
• XLogP: 6.63
• TPSA: 164.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate?

The IUPAC name of [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate (CID 170857738) is [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate.

What is the SMILES notation for [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate?

The canonical SMILES for [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate is COc1c(OC(=O)[C@H](N)Cc2ccccc2)cc2oc3cc(OC(=O)C(N)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.

What is the InChIKey of [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate?

The InChIKey is NBCMAGNHKQUPHL-NLIBRCFJSA-N. The full InChI is InChI=1S/C42H44N2O8/c1-24(2)16-18-28-32(51-41(47)30(43)20-26-12-8-6-9-13-26)22-34-37(38(28)45)39(46)36-29(19-17-25(3)4)40(49-5)35(23-33(36)50-34)52-42(48)31(44)21-27-14-10-7-11-15-27/h6-17,22-23,30-31,45H,18-21,43-44H2,1-5H3/t30?,31-/m1/s1.

What are the key properties of [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate?

[6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate has a molecular weight of 704.82 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate is sourced from PubChem (CID 170857738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).