4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid

C48H58O17 — CID 160908690

IUPAC4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid
SMILESCC(=O)OC12COC1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](OC(=O)CCC(=O)O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
InChIInChI=1S/C48H58O17/c1-25-30(61-43(58)38(62-34(53)20-19-33(51)52)29(27-15-11-9-12-16-27)21-35(54)65-44(3,4)5)23-48(59)41(63-42(57)28-17-13-10-14-18-28)39-46(8,40(56)37(55)36(25)45(48,6)7)31(50)22-32-47(39,24-60-32)64-26(2)49/h9-18,29-32,37-39,41,50,55,59H,19-24H2,1-8H3,(H,51,52)/t29-,30-,31-,32?,37+,38+,39-,41-,46+,47?,48+/m1/s1
InChIKeyOEEQZDCQWAPZJZ-QMOFBCSBSA-N
MW906.97 g/mol
LogP3.92
Rot. Bonds13

About 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid

4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 160908690) has the molecular formula C48H58O17 and a molecular weight of 906.97 g/mol. Its IUPAC name is 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid
PubChem CID160908690
Molecular FormulaC48H58O17
Molecular Weight906.97 g/mol
Exact Mass906.37
IUPAC Name4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid
SMILESCC(=O)OC12COC1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](OC(=O)CCC(=O)O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
InChIInChI=1S/C48H58O17/c1-25-30(61-43(58)38(62-34(53)20-19-33(51)52)29(27-15-11-9-12-16-27)21-35(54)65-44(3,4)5)23-48(59)41(63-42(57)28-17-13-10-14-18-28)39-46(8,40(56)37(55)36(25)45(48,6)7)31(50)22-32-47(39,24-60-32)64-26(2)49/h9-18,29-32,37-39,41,50,55,59H,19-24H2,1-8H3,(H,51,52)/t29-,30-,31-,32?,37+,38+,39-,41-,46+,47?,48+/m1/s1
InChIKeyOEEQZDCQWAPZJZ-QMOFBCSBSA-N
XLogP3.92
TPSA255.79 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.97
LogP ≤ 53.92
H-Bond Donors ≤ 54
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 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxohexanoyloxy)-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157430994
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nonanoyloxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161248148
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157298424
[(1S,2R,4R,7R,9S,10S,12R,15R)-4-acetyloxy-15-[(2S,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 140512016
[(1S,2S,4S,9S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 89429244
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[(2S)-2-aminopropanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11804160
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11061818
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-decanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-hexanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentanoyloxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-propanoyloxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157298422
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59048606
[(1S,2S,3R,4R,7R,9S,10R,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 124937999
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59871199
[(1R,4S,10S)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 71296866

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid (CID 160908690) is 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid is CC(=O)OC12COC1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](OC(=O)CCC(=O)O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C.
What is the InChIKey of 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is OEEQZDCQWAPZJZ-QMOFBCSBSA-N. The full InChI is InChI=1S/C48H58O17/c1-25-30(61-43(58)38(62-34(53)20-19-33(51)52)29(27-15-11-9-12-16-27)21-35(54)65-44(3,4)5)23-48(59)41(63-42(57)28-17-13-10-14-18-28)39-46(8,40(56)37(55)36(25)45(48,6)7)31(50)22-32-47(39,24-60-32)64-26(2)49/h9-18,29-32,37-39,41,50,55,59H,19-24H2,1-8H3,(H,51,52)/t29-,30-,31-,32?,37+,38+,39-,41-,46+,47?,48+/m1/s1.
What are the key properties of 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid?
4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 906.97 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 160908690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).