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

C35H48O10 — CID 157247690

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

[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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 157247690) has the molecular formula C35H48O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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: [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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: 157247690
• Molecular Formula: C35H48O10
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.32
• IUPAC Name: [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCOC1CC2OC[C@@]2(O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)[C@H](C)C(C)C)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C35H48O10/c1-9-42-23-15-24-34(40,17-43-24)27-29(45-31(39)21-13-11-10-12-14-21)35(41)16-22(44-30(38)19(4)18(2)3)20(5)25(32(35,6)7)26(36)28(37)33(23,27)8/h10-14,18-19,22-24,26-27,29,36,40-41H,9,15-17H2,1-8H3/t19-,22?,23?,24?,26?,27?,29?,33-,34+,35?/m1/s1
• InChIKey: ZAPVQCNMGAYSIW-KRWLBFIESA-N
• XLogP: 3.40
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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 [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 157247690) is [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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 [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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 [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC1CC2OC[C@@]2(O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)[C@H](C)C(C)C)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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 ZAPVQCNMGAYSIW-KRWLBFIESA-N. The full InChI is InChI=1S/C35H48O10/c1-9-42-23-15-24-34(40,17-43-24)27-29(45-31(39)21-13-11-10-12-14-21)35(41)16-22(44-30(38)19(4)18(2)3)20(5)25(32(35,6)7)26(36)28(37)33(23,27)8/h10-14,18-19,22-24,26-27,29,36,40-41H,9,15-17H2,1-8H3/t19-,22?,23?,24?,26?,27?,29?,33-,34+,35?/m1/s1.

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

[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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 628.76 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-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 157247690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).