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

About [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-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-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59911540) has the molecular formula C50H63NO11Si and a molecular weight of 882.14 g/mol. Its IUPAC name is [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-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-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID	59911540
Molecular Formula	C50H63NO11Si
Molecular Weight	882.14 g/mol
Exact Mass	881.42
IUPAC Name	[(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES	CC[Si](CC)(CC)OC1CC2OCC2(O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)[C@H](C)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C
InChI	InChI=1S/C50H63NO11Si/c1-9-63(10-2,11-3)62-36-27-37-49(57,29-59-37)41-43(61-46(56)34-25-19-14-20-26-34)50(58)28-35(30(4)38(47(50,6)7)40(52)42(53)48(36,41)8)60-45(55)31(5)39(32-21-15-12-16-22-32)51-44(54)33-23-17-13-18-24-33/h12-26,31,35-37,39-41,43,52,57-58H,9-11,27-29H2,1-8H3,(H,51,54)/t31-,35?,36?,37?,39?,40?,41?,43?,48-,49?,50?/m1/s1
InChIKey	GAVFMOVIGQJSKJ-MQYFOHGLSA-N
XLogP	6.90
TPSA	177.92 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	13
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.14
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-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-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59911540) is [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-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-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-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-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC[Si](CC)(CC)OC1CC2OCC2(O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)[C@H](C)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.

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

The InChIKey is GAVFMOVIGQJSKJ-MQYFOHGLSA-N. The full InChI is InChI=1S/C50H63NO11Si/c1-9-63(10-2,11-3)62-36-27-37-49(57,29-59-37)41-43(61-46(56)34-25-19-14-20-26-34)50(58)28-35(30(4)38(47(50,6)7)40(52)42(53)48(36,41)8)60-45(55)31(5)39(32-21-15-12-16-22-32)51-44(54)33-23-17-13-18-24-33/h12-26,31,35-37,39-41,43,52,57-58H,9-11,27-29H2,1-8H3,(H,51,54)/t31-,35?,36?,37?,39?,40?,41?,43?,48-,49?,50?/m1/s1.

What are the key properties of [(10S)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-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-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 882.14 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 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-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59911540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).