[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C36H49NO12 — CID 54365276

About [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 54365276) has the molecular formula C36H49NO12 and a molecular weight of 687.78 g/mol. Its IUPAC name is [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-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: [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 54365276
• Molecular Formula: C36H49NO12
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.33
• IUPAC Name: [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(C)N(C)C
• InChI: InChI=1S/C36H49NO12/c1-18-22(47-32(43)27(45-9)19(2)37(7)8)16-36(44)30(48-31(42)21-13-11-10-12-14-21)28-34(6,29(41)26(40)25(18)33(36,4)5)23(39)15-24-35(28,17-46-24)49-20(3)38/h10-14,19,22-24,26-28,30,39-40,44H,15-17H2,1-9H3/t19?,22?,23?,24?,26?,27?,28?,30?,34-,35?,36?/m1/s1
• InChIKey: UPINTBRTGVKOTN-VFYUYFRSSA-N
• XLogP: 1.60
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	1.60
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 [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-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 [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 54365276) is [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-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 [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-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 [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(C)N(C)C.

What is the InChIKey of [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-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 UPINTBRTGVKOTN-VFYUYFRSSA-N. The full InChI is InChI=1S/C36H49NO12/c1-18-22(47-32(43)27(45-9)19(2)37(7)8)16-36(44)30(48-31(42)21-13-11-10-12-14-21)28-34(6,29(41)26(40)25(18)33(36,4)5)23(39)15-24-35(28,17-46-24)49-20(3)38/h10-14,19,22-24,26-28,30,39-40,44H,15-17H2,1-9H3/t19?,22?,23?,24?,26?,27?,28?,30?,34-,35?,36?/m1/s1.

What are the key properties of [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-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 687.78 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-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 54365276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).