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

C49H55NO14 — CID 122607045

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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 122607045) has the molecular formula C49H55NO14 and a molecular weight of 881.97 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 122607045
• Molecular Formula: C49H55NO14
• Molecular Weight: 881.97 g/mol
• Exact Mass: 881.36
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: C=C(C)O[C@@]12CO[C@@H]1C[C@H](OC)[C@@]1(C)C(=O)[C@H](OC(=O)OC)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C49H55NO14/c1-27(2)64-48-26-60-34(48)24-33(58-7)47(6)39(48)41(63-43(54)31-22-16-11-17-23-31)49(57)25-32(28(3)35(46(49,4)5)38(40(47)52)62-45(56)59-8)61-44(55)37(51)36(29-18-12-9-13-19-29)50-42(53)30-20-14-10-15-21-30/h9-23,32-34,36-39,41,51,57H,1,24-26H2,2-8H3,(H,50,53)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1
• InChIKey: WAXMGGPHTPUDDY-MUQZGBOESA-N
• XLogP: 5.60
• TPSA: 202.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.97
LogP ≤ 5	5.60
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 122607045) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is C=C(C)O[C@@]12CO[C@@H]1C[C@H](OC)[C@@]1(C)C(=O)[C@H](OC(=O)OC)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

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

The InChIKey is WAXMGGPHTPUDDY-MUQZGBOESA-N. The full InChI is InChI=1S/C49H55NO14/c1-27(2)64-48-26-60-34(48)24-33(58-7)47(6)39(48)41(63-43(54)31-22-16-11-17-23-31)49(57)25-32(28(3)35(46(49,4)5)38(40(47)52)62-45(56)59-8)61-44(55)37(51)36(29-18-12-9-13-19-29)50-42(53)30-20-14-10-15-21-30/h9-23,32-34,36-39,41,51,57H,1,24-26H2,2-8H3,(H,50,53)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1.

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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 881.97 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 122607045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).