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

C48H53NO14 — CID 159853180

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

[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 159853180) has the molecular formula C48H53NO14 and a molecular weight of 867.95 g/mol. Its IUPAC name is [(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 159853180
• Molecular Formula: C48H53NO14
• Molecular Weight: 867.95 g/mol
• Exact Mass: 867.35
• IUPAC Name: [(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C(C)(C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(O)CC1OC[C@]13OC(C)=O)C(NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H53NO14/c1-26-32(61-44(56)38(58-7)36(29-17-11-8-12-18-29)49-42(54)30-19-13-9-14-20-30)24-48(57)41(62-43(55)31-21-15-10-16-22-31)39-46(6,33(52)23-34-47(39,25-59-34)63-28(3)51)40(53)37(60-27(2)50)35(26)45(48,4)5/h8-22,32-34,36-39,41,52,57H,23-25H2,1-7H3,(H,49,54)/t32?,33?,34?,36?,37?,38?,39?,41?,46?,47-,48?/m0/s1
• InChIKey: CXXNFHTXDMZRLB-JYSUXNECSA-N
• XLogP: 4.39
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.95
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 159853180) is [(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C(C)(C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(O)CC1OC[C@]13OC(C)=O)C(NC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is CXXNFHTXDMZRLB-JYSUXNECSA-N. The full InChI is InChI=1S/C48H53NO14/c1-26-32(61-44(56)38(58-7)36(29-17-11-8-12-18-29)49-42(54)30-19-13-9-14-20-30)24-48(57)41(62-43(55)31-21-15-10-16-22-31)39-46(6,33(52)23-34-47(39,25-59-34)63-28(3)51)40(53)37(60-27(2)50)35(26)45(48,4)5/h8-22,32-34,36-39,41,52,57H,23-25H2,1-7H3,(H,49,54)/t32?,33?,34?,36?,37?,38?,39?,41?,46?,47-,48?/m0/s1.

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

[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 867.95 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 159853180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).