[1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate

C49H66N2O14 — CID 59886615

About [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate

[1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate (PubChem CID 59886615) has the molecular formula C49H66N2O14 and a molecular weight of 907.07 g/mol. Its IUPAC name is [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate.

Molecular Properties

• Compound Name: [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
• PubChem CID: 59886615
• Molecular Formula: C49H66N2O14
• Molecular Weight: 907.07 g/mol
• Exact Mass: 906.45
• IUPAC Name: [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
• SMILES: CCCOCCOCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)CC(C)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C49H66N2O14/c1-7-21-61-23-24-62-22-20-50-36(53)18-19-37(54)65-41(39(31-14-10-8-11-15-31)51-44(57)32-16-12-9-13-17-32)45(58)64-33-27-48(59)26-29(2)42-47(6,34(52)25-35-49(42,60)28-63-35)43(56)40(55)38(30(33)3)46(48,4)5/h8-17,29,33-35,39-42,52,55,59-60H,7,18-28H2,1-6H3,(H,50,53)(H,51,57)/t29?,33?,34?,35?,39?,40?,41?,42?,47-,48?,49+/m1/s1
• InChIKey: FRAURLDUZCXUTN-VNAHCVRISA-N
• XLogP: 3.29
• TPSA: 236.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.07
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

The IUPAC name of [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate (CID 59886615) is [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate.

What is the SMILES notation for [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

The canonical SMILES for [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate is CCCOCCOCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)CC(C)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

The InChIKey is FRAURLDUZCXUTN-VNAHCVRISA-N. The full InChI is InChI=1S/C49H66N2O14/c1-7-21-61-23-24-62-22-20-50-36(53)18-19-37(54)65-41(39(31-14-10-8-11-15-31)51-44(57)32-16-12-9-13-17-32)45(58)64-33-27-48(59)26-29(2)42-47(6,34(52)25-35-49(42,60)28-63-35)43(56)40(55)38(30(33)3)46(48,4)5/h8-17,29,33-35,39-42,52,55,59-60H,7,18-28H2,1-6H3,(H,50,53)(H,51,57)/t29?,33?,34?,35?,39?,40?,41?,42?,47-,48?,49+/m1/s1.

What are the key properties of [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

[1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate has a molecular weight of 907.07 g/mol, XLogP of 3.29, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-benzamido-3-oxo-1-phenyl-3-[[(5S,11S)-1,5,10,13-tetrahydroxy-3,11,15,18,18-pentamethyl-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate is sourced from PubChem (CID 59886615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).