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

C47H51NO14 — CID 23305074

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

[(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 23305074) has the molecular formula C47H51NO14 and a molecular weight of 853.92 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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: [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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: 23305074
• Molecular Formula: C47H51NO14
• Molecular Weight: 853.92 g/mol
• Exact Mass: 853.33
• IUPAC Name: [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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]([C@@H]3CO[C@@H]3C[C@@H]2O)[C@](OC(C)=O)(OC(=O)c2ccccc2)[C@@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C47H51NO14/c1-25-33(60-43(56)37(52)36(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-46(57)44(4,5)35(25)38(59-26(2)49)40(53)45(6)34(51)22-32-31(24-58-32)39(45)47(46,61-27(3)50)62-42(55)30-20-14-9-15-21-30/h7-21,31-34,36-39,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,34+,36+,37-,38-,39-,45-,46-,47+/m1/s1
• InChIKey: XQISIMKMEXGQFY-UQQXWODZSA-N
• XLogP: 3.94
• TPSA: 221.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.92
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 23305074) is [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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]([C@@H]3CO[C@@H]3C[C@@H]2O)[C@](OC(C)=O)(OC(=O)c2ccccc2)[C@@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 XQISIMKMEXGQFY-UQQXWODZSA-N. The full InChI is InChI=1S/C47H51NO14/c1-25-33(60-43(56)37(52)36(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-46(57)44(4,5)35(25)38(59-26(2)49)40(53)45(6)34(51)22-32-31(24-58-32)39(45)47(46,61-27(3)50)62-42(55)30-20-14-9-15-21-30/h7-21,31-34,36-39,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,34+,36+,37-,38-,39-,45-,46-,47+/m1/s1.

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

[(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 853.92 g/mol, XLogP of 3.94, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 23305074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).