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

C44H49NO11 — CID 59911563

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

[(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59911563) has the molecular formula C44H49NO11 and a molecular weight of 767.87 g/mol. Its IUPAC name is [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59911563
• Molecular Formula: C44H49NO11
• Molecular Weight: 767.87 g/mol
• Exact Mass: 767.33
• IUPAC Name: [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C
• InChI: InChI=1S/C44H49NO11/c1-24-29(55-39(50)25(2)33(26-15-9-6-10-16-26)45-38(49)27-17-11-7-12-18-27)22-44(53)37(56-40(51)28-19-13-8-14-20-28)35-42(5,30(46)21-31-43(35,52)23-54-31)36(48)34(47)32(24)41(44,3)4/h6-20,25,29-31,33-35,37,46-47,52-53H,21-23H2,1-5H3,(H,45,49)/t25-,29?,30?,31?,33?,34?,35?,37?,42-,43?,44?/m1/s1
• InChIKey: WPOATHCACQCLHB-QCGDSOGASA-N
• XLogP: 3.87
• TPSA: 188.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.87
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59911563) is [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C.

What is the InChIKey of [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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 WPOATHCACQCLHB-QCGDSOGASA-N. The full InChI is InChI=1S/C44H49NO11/c1-24-29(55-39(50)25(2)33(26-15-9-6-10-16-26)45-38(49)27-17-11-7-12-18-27)22-44(53)37(56-40(51)28-19-13-8-14-20-28)35-42(5,30(46)21-31-43(35,52)23-54-31)36(48)34(47)32(24)41(44,3)4/h6-20,25,29-31,33-35,37,46-47,52-53H,21-23H2,1-5H3,(H,45,49)/t25-,29?,30?,31?,33?,34?,35?,37?,42-,43?,44?/m1/s1.

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

[(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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 767.87 g/mol, XLogP of 3.87, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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 59911563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).