4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid

C41H49NO13 — CID 59048613

About 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid

4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 59048613) has the molecular formula C41H49NO13 and a molecular weight of 763.84 g/mol. Its IUPAC name is 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 59048613
• Molecular Formula: C41H49NO13
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.32
• IUPAC Name: 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(OC(=O)CCC(=O)O)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C
• InChI: InChI=1S/C41H49NO13/c1-21-25(19-41(52)22(2)34-39(5,26(43)18-27-40(34,51)20-53-27)35(48)32(47)30(21)38(41,3)4)54-37(50)33(55-29(46)17-16-28(44)45)31(23-12-8-6-9-13-23)42-36(49)24-14-10-7-11-15-24/h6-15,22,25-27,31-34,43,47,51-52H,16-20H2,1-5H3,(H,42,49)(H,44,45)/t22?,25?,26?,27?,31?,32?,33?,34?,39-,40?,41?/m1/s1
• InChIKey: XBANBGYFGMOVKS-PGQZZYAGSA-N
• XLogP: 2.42
• TPSA: 226.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid (CID 59048613) is 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid is CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(OC(=O)CCC(=O)O)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C.

What is the InChIKey of 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is XBANBGYFGMOVKS-PGQZZYAGSA-N. The full InChI is InChI=1S/C41H49NO13/c1-21-25(19-41(52)22(2)34-39(5,26(43)18-27-40(34,51)20-53-27)35(48)32(47)30(21)38(41,3)4)54-37(50)33(55-29(46)17-16-28(44)45)31(23-12-8-6-9-13-23)42-36(49)24-14-10-7-11-15-24/h6-15,22,25-27,31-34,43,47,51-52H,16-20H2,1-5H3,(H,42,49)(H,44,45)/t22?,25?,26?,27?,31?,32?,33?,34?,39-,40?,41?/m1/s1.

What are the key properties of 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid?

4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 763.84 g/mol, XLogP of 2.42, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 59048613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).