[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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

C47H51NO13 — CID 155281709

About [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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

[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 155281709) has the molecular formula C47H51NO13 and a molecular weight of 837.92 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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: [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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: 155281709
• Molecular Formula: C47H51NO13
• Molecular Weight: 837.92 g/mol
• Exact Mass: 837.34
• IUPAC Name: [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C47H51NO13/c1-26-33(59-36(52)22-32(29-16-10-7-11-17-29)48-42(54)30-18-12-8-13-19-30)24-47(56)41(60-43(55)31-20-14-9-15-21-31)39-45(6,34(51)23-35-46(39,25-57-35)61-28(3)50)40(53)38(58-27(2)49)37(26)44(47,4)5/h7-21,32-35,38-39,41,51,56H,22-25H2,1-6H3,(H,48,54)/t32-,33-,34+,35-,38-,39-,41-,45-,46-,47-/m1/s1
• InChIKey: JFBGENJMMJNIPT-PEQHCPNFSA-N
• XLogP: 4.76
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.92
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 155281709) is [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 JFBGENJMMJNIPT-PEQHCPNFSA-N. The full InChI is InChI=1S/C47H51NO13/c1-26-33(59-36(52)22-32(29-16-10-7-11-17-29)48-42(54)30-18-12-8-13-19-30)24-47(56)41(60-43(55)31-20-14-9-15-21-31)39-45(6,34(51)23-35-46(39,25-57-35)61-28(3)50)40(53)38(58-27(2)49)37(26)44(47,4)5/h7-21,32-35,38-39,41,51,56H,22-25H2,1-6H3,(H,48,54)/t32-,33-,34+,35-,38-,39-,41-,45-,46-,47-/m1/s1.

What are the key properties of [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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?

[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 837.92 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-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 155281709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).