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

C56H67NO17 — CID 44544241

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)OC(C)(C)C)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C56H67NO17/c1-12-66-34(5)69-44(42(35-22-16-13-17-23-35)57-48(61)36-24-18-14-19-25-36)50(63)70-38-29-56(65)47(72-49(62)37-26-20-15-21-27-37)45-54(11,46(60)43(68-32(3)58)41(31(38)2)53(56,9)10)39(71-51(64)74-52(6,7)8)28-40-55(45,30-67-40)73-33(4)59/h13-27,34,38-40,42-45,47,65H,12,28-30H2,1-11H3,(H,57,61)/t34?,38-,39-,40+,42-,43+,44+,45-,47-,54+,55-,56+/m0/s1
InChIKeyKDXDSDPWHYIJOV-FAROUYIKSA-N
MW1026.14 g/mol
LogP7.10
Rot. Bonds15

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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 44544241) has the molecular formula C56H67NO17 and a molecular weight of 1026.14 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID44544241
Molecular FormulaC56H67NO17
Molecular Weight1026.14 g/mol
Exact Mass1025.44
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)OC(C)(C)C)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C56H67NO17/c1-12-66-34(5)69-44(42(35-22-16-13-17-23-35)57-48(61)36-24-18-14-19-25-36)50(63)70-38-29-56(65)47(72-49(62)37-26-20-15-21-27-37)45-54(11,46(60)43(68-32(3)58)41(31(38)2)53(56,9)10)39(71-51(64)74-52(6,7)8)28-40-55(45,30-67-40)73-33(4)59/h13-27,34,38-40,42-45,47,65H,12,28-30H2,1-11H3,(H,57,61)/t34?,38-,39-,40+,42-,43+,44+,45-,47-,54+,55-,56+/m0/s1
InChIKeyKDXDSDPWHYIJOV-FAROUYIKSA-N
XLogP7.10
TPSA234.82 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.14
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-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 10056654
[(1S,2R,3S,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-[(2-methylpropan-2-yl)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 121459554
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 88569629
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2-phosphonooxyacetyl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11722205
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-propan-2-yloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58041480
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-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 159853180
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[(2R)-2-amino-4-methylpentanoyl]oxy-15-[(2R,3S)-2-[(2S)-2-amino-4-methylpentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 46194399
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10931120
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10148436
[(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
[(10S)-4,12-diacetyloxy-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59880576
[(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-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 163046750

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 44544241) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)OC(C)(C)C)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is KDXDSDPWHYIJOV-FAROUYIKSA-N. The full InChI is InChI=1S/C56H67NO17/c1-12-66-34(5)69-44(42(35-22-16-13-17-23-35)57-48(61)36-24-18-14-19-25-36)50(63)70-38-29-56(65)47(72-49(62)37-26-20-15-21-27-37)45-54(11,46(60)43(68-32(3)58)41(31(38)2)53(56,9)10)39(71-51(64)74-52(6,7)8)28-40-55(45,30-67-40)73-33(4)59/h13-27,34,38-40,42-45,47,65H,12,28-30H2,1-11H3,(H,57,61)/t34?,38-,39-,40+,42-,43+,44+,45-,47-,54+,55-,56+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1026.14 g/mol, XLogP of 7.10, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 44544241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).