[(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C47H54NO18P — CID 59911542

About [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59911542) has the molecular formula C47H54NO18P and a molecular weight of 951.91 g/mol. Its IUPAC name is [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59911542
• Molecular Formula: C47H54NO18P
• Molecular Weight: 951.91 g/mol
• Exact Mass: 951.31
• IUPAC Name: [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCOC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(O)COC4CC(OCOP(=O)(O)O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H54NO18P/c1-6-60-43(54)65-36(34(27-16-10-7-11-17-27)48-40(51)28-18-12-8-13-19-28)42(53)64-30-23-47(56)39(66-41(52)29-20-14-9-15-21-29)37-45(5,38(50)35(49)33(26(30)2)44(47,3)4)31(62-25-63-67(57,58)59)22-32-46(37,55)24-61-32/h7-21,30-32,34-37,39,49,55-56H,6,22-25H2,1-5H3,(H,48,51)(H2,57,58,59)/t30?,31?,32?,34?,35?,36?,37?,39?,45-,46?,47?/m1/s1
• InChIKey: NMAONFKNJYQISY-IPYDQKNNSA-N
• XLogP: 3.87
• TPSA: 280.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.91
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59911542) is [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(O)COC4CC(OCOP(=O)(O)O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is NMAONFKNJYQISY-IPYDQKNNSA-N. The full InChI is InChI=1S/C47H54NO18P/c1-6-60-43(54)65-36(34(27-16-10-7-11-17-27)48-40(51)28-18-12-8-13-19-28)42(53)64-30-23-47(56)39(66-41(52)29-20-14-9-15-21-29)37-45(5,38(50)35(49)33(26(30)2)44(47,3)4)31(62-25-63-67(57,58)59)22-32-46(37,55)24-61-32/h7-21,30-32,34-37,39,49,55-56H,6,22-25H2,1-5H3,(H,48,51)(H2,57,58,59)/t30?,31?,32?,34?,35?,36?,37?,39?,45-,46?,47?/m1/s1.

What are the key properties of [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 951.91 g/mol, XLogP of 3.87, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59911542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).