[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate

C49H63NO15 — CID 10102244

About [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate (PubChem CID 10102244) has the molecular formula C49H63NO15 and a molecular weight of 906.03 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
• PubChem CID: 10102244
• Molecular Formula: C49H63NO15
• Molecular Weight: 906.03 g/mol
• Exact Mass: 905.42
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
• SMILES: CCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C49H63NO15/c1-12-58-31(6)61-38(37(32-19-15-13-16-20-32)50-44(56)65-45(7,8)9)43(55)62-34-24-49(57)41(63-42(54)33-21-17-14-18-22-33)39-47(25-51,27(2)23-35-48(39,26-59-35)64-30(5)53)40(60-29(4)52)36(28(34)3)46(49,10)11/h13-22,25,27,31,34-35,37-41,57H,12,23-24,26H2,1-11H3,(H,50,56)/t27-,31?,34-,35+,37-,38+,39-,40+,41-,47+,48-,49+/m0/s1
• InChIKey: CNFXNJIOKMFYJU-FHDTVFRMSA-N
• XLogP: 6.12
• TPSA: 208.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.03
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate (CID 10102244) is [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate is CCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?

The InChIKey is CNFXNJIOKMFYJU-FHDTVFRMSA-N. The full InChI is InChI=1S/C49H63NO15/c1-12-58-31(6)61-38(37(32-19-15-13-16-20-32)50-44(56)65-45(7,8)9)43(55)62-34-24-49(57)41(63-42(54)33-21-17-14-18-22-33)39-47(25-51,27(2)23-35-48(39,26-59-35)64-30(5)53)40(60-29(4)52)36(28(34)3)46(49,10)11/h13-22,25,27,31,34-35,37-41,57H,12,23-24,26H2,1-11H3,(H,50,56)/t27-,31?,34-,35+,37-,38+,39-,40+,41-,47+,48-,49+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate has a molecular weight of 906.03 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate is sourced from PubChem (CID 10102244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).