[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate

C51H71NO12SeSi2 — CID 10510244

IUPAC[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2[Se]C[C@@]2(O)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C51H71NO12SeSi2/c1-14-67(15-2,16-3)63-35-27-36-50(58,29-65-36)41-43-51(62-46(57)61-43)28-34(30(4)37(48(51,9)10)39(59-31(5)53)42(54)49(35,41)11)60-45(56)40(64-66(12,13)47(6,7)8)38(32-23-19-17-20-24-32)52-44(55)33-25-21-18-22-26-33/h17-26,34-36,38-41,43,58H,14-16,27-29H2,1-13H3,(H,52,55)/t34-,35-,36+,38-,39+,40+,41-,43-,49+,50-,51+/m0/s1
InChIKeyGQHOSLTUPZECQS-CEPOORRRSA-N
MW1025.26 g/mol
LogP9.07
Rot. Bonds14

About [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate (PubChem CID 10510244) has the molecular formula C51H71NO12SeSi2 and a molecular weight of 1025.26 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
PubChem CID10510244
Molecular FormulaC51H71NO12SeSi2
Molecular Weight1025.26 g/mol
Exact Mass1025.37
IUPAC Name[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2[Se]C[C@@]2(O)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C51H71NO12SeSi2/c1-14-67(15-2,16-3)63-35-27-36-50(58,29-65-36)41-43-51(62-46(57)61-43)28-34(30(4)37(48(51,9)10)39(59-31(5)53)42(54)49(35,41)11)60-45(56)40(64-66(12,13)47(6,7)8)38(32-23-19-17-20-24-32)52-44(55)33-25-21-18-22-26-33/h17-26,34-36,38-41,43,58H,14-16,27-29H2,1-13H3,(H,52,55)/t34-,35-,36+,38-,39+,40+,41-,43-,49+,50-,51+/m0/s1
InChIKeyGQHOSLTUPZECQS-CEPOORRRSA-N
XLogP9.07
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.26
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-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 11967592
[(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
CID 10819758
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3,5-dichlorobenzoate
CID 10820115
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-hydroxybenzoate
CID 10606164
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,3-difluorobenzoate
CID 10677709
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,5-difluorobenzoate
CID 10772564
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
CID 10701422
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hexanoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-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 24905831
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3,4-difluorobenzoate
CID 10677710
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 167423981
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 14060314
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 10886996

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
The IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate (CID 10510244) is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate.
What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate is CC[Si](CC)(CC)O[C@H]1C[C@H]2[Se]C[C@@]2(O)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C.
What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
The InChIKey is GQHOSLTUPZECQS-CEPOORRRSA-N. The full InChI is InChI=1S/C51H71NO12SeSi2/c1-14-67(15-2,16-3)63-35-27-36-50(58,29-65-36)41-43-51(62-46(57)61-43)28-34(30(4)37(48(51,9)10)39(59-31(5)53)42(54)49(35,41)11)60-45(56)40(64-66(12,13)47(6,7)8)38(32-23-19-17-20-24-32)52-44(55)33-25-21-18-22-26-33/h17-26,34-36,38-41,43,58H,14-16,27-29H2,1-13H3,(H,52,55)/t34-,35-,36+,38-,39+,40+,41-,43-,49+,50-,51+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate?
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate has a molecular weight of 1025.26 g/mol, XLogP of 9.07, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 10510244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).