[(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C47H51NO16 — CID 71316265

IUPAC[(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES[2H]c1c([2H])c([2H])c(C(=O)N[C@@H](c2ccc(O)cc2)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5[C@@H](O)[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)c([2H])c1[2H]
InChIInChI=1S/C47H51NO16/c1-23-30(62-43(58)33(52)32(26-17-19-29(51)20-18-26)48-41(56)27-13-9-7-10-14-27)21-47(59)40(63-42(57)28-15-11-8-12-16-28)36-45(6,38(55)35(61-24(2)49)31(23)44(47,4)5)37(54)34(53)39-46(36,22-60-39)64-25(3)50/h7-20,30,32-37,39-40,51-54,59H,21-22H2,1-6H3,(H,48,56)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1/i7D,9D,10D,13D,14D
InChIKeyNEGGNAWLXHJUEM-OCXSSYKESA-N
MW890.95 g/mol
LogP2.41
Rot. Bonds10

About [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 71316265) has the molecular formula C47H51NO16 and a molecular weight of 890.95 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID71316265
Molecular FormulaC47H51NO16
Molecular Weight890.95 g/mol
Exact Mass890.35
IUPAC Name[(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES[2H]c1c([2H])c([2H])c(C(=O)N[C@@H](c2ccc(O)cc2)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5[C@@H](O)[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)c([2H])c1[2H]
InChIInChI=1S/C47H51NO16/c1-23-30(62-43(58)33(52)32(26-17-19-29(51)20-18-26)48-41(56)27-13-9-7-10-14-27)21-47(59)40(63-42(57)28-15-11-8-12-16-28)36-45(6,38(55)35(61-24(2)49)31(23)44(47,4)5)37(54)34(53)39-46(36,22-60-39)64-25(3)50/h7-20,30,32-37,39-40,51-54,59H,21-22H2,1-6H3,(H,48,56)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1/i7D,9D,10D,13D,14D
InChIKeyNEGGNAWLXHJUEM-OCXSSYKESA-N
XLogP2.41
TPSA261.75 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.95
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 76974092
[(1S,4S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 146157367
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]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 90469727
[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-hydroxy-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 58460861
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-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 11506104
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-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 91122402
[(1S,2R,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-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 70943371
[(1R,2R,3S,4R,9R,10R,12S,15R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 90057663
[(1R,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 6604814
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-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 126761000
[(1R,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 91885464
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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 45489039

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 71316265) is [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is [2H]c1c([2H])c([2H])c(C(=O)N[C@@H](c2ccc(O)cc2)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5[C@@H](O)[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)c([2H])c1[2H].
What is the InChIKey of [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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 NEGGNAWLXHJUEM-OCXSSYKESA-N. The full InChI is InChI=1S/C47H51NO16/c1-23-30(62-43(58)33(52)32(26-17-19-29(51)20-18-26)48-41(56)27-13-9-7-10-14-27)21-47(59)40(63-42(57)28-15-11-8-12-16-28)36-45(6,38(55)35(61-24(2)49)31(23)44(47,4)5)37(54)34(53)39-46(36,22-60-39)64-25(3)50/h7-20,30,32-37,39-40,51-54,59H,21-22H2,1-6H3,(H,48,56)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1/i7D,9D,10D,13D,14D.
What are the key properties of [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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 890.95 g/mol, XLogP of 2.41, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-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 71316265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).