[(10S)-15-(3-benzamido-2-butanoyloxy-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

C48H56NO17P — CID 59911576

About [(10S)-15-(3-benzamido-2-butanoyloxy-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-butanoyloxy-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 59911576) has the molecular formula C48H56NO17P and a molecular weight of 949.94 g/mol. Its IUPAC name is [(10S)-15-(3-benzamido-2-butanoyloxy-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-butanoyloxy-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: 59911576
• Molecular Formula: C48H56NO17P
• Molecular Weight: 949.94 g/mol
• Exact Mass: 949.33
• IUPAC Name: [(10S)-15-(3-benzamido-2-butanoyloxy-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: CCCC(=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/C48H56NO17P/c1-6-16-34(50)65-38(36(28-17-10-7-11-18-28)49-42(53)29-19-12-8-13-20-29)44(55)64-31-24-48(57)41(66-43(54)30-21-14-9-15-22-30)39-46(5,40(52)37(51)35(27(31)2)45(48,3)4)32(62-26-63-67(58,59)60)23-33-47(39,56)25-61-33/h7-15,17-22,31-33,36-39,41,51,56-57H,6,16,23-26H2,1-5H3,(H,49,53)(H2,58,59,60)/t31?,32?,33?,36?,37?,38?,39?,41?,46-,47?,48?/m1/s1
• InChIKey: AWPVZUQESQYXPO-QLTGNELQSA-N
• XLogP: 4.04
• TPSA: 270.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-butanoyloxy-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-butanoyloxy-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 59911576) is [(10S)-15-(3-benzamido-2-butanoyloxy-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-butanoyloxy-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-butanoyloxy-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 CCCC(=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-butanoyloxy-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 AWPVZUQESQYXPO-QLTGNELQSA-N. The full InChI is InChI=1S/C48H56NO17P/c1-6-16-34(50)65-38(36(28-17-10-7-11-18-28)49-42(53)29-19-12-8-13-20-29)44(55)64-31-24-48(57)41(66-43(54)30-21-14-9-15-22-30)39-46(5,40(52)37(51)35(27(31)2)45(48,3)4)32(62-26-63-67(58,59)60)23-33-47(39,56)25-61-33/h7-15,17-22,31-33,36-39,41,51,56-57H,6,16,23-26H2,1-5H3,(H,49,53)(H2,58,59,60)/t31?,32?,33?,36?,37?,38?,39?,41?,46-,47?,48?/m1/s1.

What are the key properties of [(10S)-15-(3-benzamido-2-butanoyloxy-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-butanoyloxy-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 949.94 g/mol, XLogP of 4.04, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-15-(3-benzamido-2-butanoyloxy-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 59911576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).