[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate

C39H46FNO13 — CID 59075171

About [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate (PubChem CID 59075171) has the molecular formula C39H46FNO13 and a molecular weight of 755.79 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate
• PubChem CID: 59075171
• Molecular Formula: C39H46FNO13
• Molecular Weight: 755.79 g/mol
• Exact Mass: 755.30
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate
• SMILES: COc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)[C@@H](O)C(=O)OC2C[C@@]3(O)[C@@H](OC(C)=O)[C@@H]4[C@]5(O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)cc1
• InChI: InChI=1S/C39H46FNO13/c1-18-24(54-35(48)30(45)28(20-7-11-22(40)12-8-20)41-34(47)21-9-13-23(51-6)14-10-21)16-39(50)33(53-19(2)42)31-37(5,25(43)15-26-38(31,49)17-52-26)32(46)29(44)27(18)36(39,3)4/h7-14,24-26,28-31,33,43-45,49-50H,15-17H2,1-6H3,(H,41,47)/t24?,25-,26+,28-,29+,30+,31-,33-,37+,38-,39+/m0/s1
• InChIKey: MXICTMRNZHQMHG-KVYPMZLWSA-N
• XLogP: 1.45
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate (CID 59075171) is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate is COc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)[C@@H](O)C(=O)OC2C[C@@]3(O)[C@@H](OC(C)=O)[C@@H]4[C@]5(O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)cc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate?

The InChIKey is MXICTMRNZHQMHG-KVYPMZLWSA-N. The full InChI is InChI=1S/C39H46FNO13/c1-18-24(54-35(48)30(45)28(20-7-11-22(40)12-8-20)41-34(47)21-9-13-23(51-6)14-10-21)16-39(50)33(53-19(2)42)31-37(5,25(43)15-26-38(31,49)17-52-26)32(46)29(44)27(18)36(39,3)4/h7-14,24-26,28-31,33,43-45,49-50H,15-17H2,1-6H3,(H,41,47)/t24?,25-,26+,28-,29+,30+,31-,33-,37+,38-,39+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate?

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate has a molecular weight of 755.79 g/mol, XLogP of 1.45, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[(4-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 59075171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).