[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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

C51H54O15 — CID 11263077

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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
SMILESCCOc1ccc(C(=O)c2ccc(/C=C/C(=O)O[C@H]3C[C@H]4OC[C@@]4(OC(C)=O)[C@H]4[C@H](OC(=O)c5ccccc5)[C@]5(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]34C)C5(C)C)cc2)cc1
InChIInChI=1S/C51H54O15/c1-9-60-36-22-20-34(21-23-36)42(56)33-18-15-32(16-19-33)17-24-40(55)64-38-25-39-50(27-61-39,66-31(5)54)44-46(65-47(58)35-13-11-10-12-14-35)51(59)26-37(62-29(3)52)28(2)41(48(51,6)7)43(63-30(4)53)45(57)49(38,44)8/h10-24,37-39,43-44,46,59H,9,25-27H2,1-8H3/b24-17+/t37-,38-,39+,43+,44-,46-,49+,50-,51+/m0/s1
InChIKeyFACBADXOOQCBMT-RJBNOANVSA-N
MW906.98 g/mol
LogP6.12
Rot. Bonds12

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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 (PubChem CID 11263077) has the molecular formula C51H54O15 and a molecular weight of 906.98 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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
PubChem CID11263077
Molecular FormulaC51H54O15
Molecular Weight906.98 g/mol
Exact Mass906.35
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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
SMILESCCOc1ccc(C(=O)c2ccc(/C=C/C(=O)O[C@H]3C[C@H]4OC[C@@]4(OC(C)=O)[C@H]4[C@H](OC(=O)c5ccccc5)[C@]5(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]34C)C5(C)C)cc2)cc1
InChIInChI=1S/C51H54O15/c1-9-60-36-22-20-34(21-23-36)42(56)33-18-15-32(16-19-33)17-24-40(55)64-38-25-39-50(27-61-39,66-31(5)54)44-46(65-47(58)35-13-11-10-12-14-35)51(59)26-37(62-29(3)52)28(2)41(48(51,6)7)43(63-30(4)53)45(57)49(38,44)8/h10-24,37-39,43-44,46,59H,9,25-27H2,1-8H3/b24-17+/t37-,38-,39+,43+,44-,46-,49+,50-,51+/m0/s1
InChIKeyFACBADXOOQCBMT-RJBNOANVSA-N
XLogP6.12
TPSA204.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.98
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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 with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]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 11963984
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9,12,15-tetraacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate
CID 159904876
phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate
CID 11388953
[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15957458
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate
CID 46183147
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate
CID 46182902
molecular iodine;[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12,15-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159251732
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate
CID 123131819
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157374712
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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 10581735
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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 11263077) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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 is CCOc1ccc(C(=O)c2ccc(/C=C/C(=O)O[C@H]3C[C@H]4OC[C@@]4(OC(C)=O)[C@H]4[C@H](OC(=O)c5ccccc5)[C@]5(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]34C)C5(C)C)cc2)cc1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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?
The InChIKey is FACBADXOOQCBMT-RJBNOANVSA-N. The full InChI is InChI=1S/C51H54O15/c1-9-60-36-22-20-34(21-23-36)42(56)33-18-15-32(16-19-33)17-24-40(55)64-38-25-39-50(27-61-39,66-31(5)54)44-46(65-47(58)35-13-11-10-12-14-35)51(59)26-37(62-29(3)52)28(2)41(48(51,6)7)43(63-30(4)53)45(57)49(38,44)8/h10-24,37-39,43-44,46,59H,9,25-27H2,1-8H3/b24-17+/t37-,38-,39+,43+,44-,46-,49+,50-,51+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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 has a molecular weight of 906.98 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]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 is sourced from PubChem (CID 11263077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).