[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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

C47H57NO14 — CID 44538857

IUPAC[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(C(=O)C3CC3)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C47H57NO14/c1-24-29(60-41(55)34(51)33(26-15-11-9-12-16-26)48-42(56)62-43(3,4)5)22-47(57)39(61-40(54)28-17-13-10-14-18-28)36-45(8,38(53)35(59-25(2)49)32(24)44(47,6)7)30(50)21-31-46(36,23-58-31)37(52)27-19-20-27/h9-18,27,29-31,33-36,39,50-51,57H,19-23H2,1-8H3,(H,48,56)/t29-,30-,31+,33?,34+,35+,36-,39-,45+,46-,47+/m0/s1
InChIKeyIULDVJILHZGFFZ-LCONNJPYSA-N
MW859.97 g/mol
LogP4.49
Rot. Bonds10

About [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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

[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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 (PubChem CID 44538857) has the molecular formula C47H57NO14 and a molecular weight of 859.97 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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.

Molecular Properties

Compound Name[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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
PubChem CID44538857
Molecular FormulaC47H57NO14
Molecular Weight859.97 g/mol
Exact Mass859.38
IUPAC Name[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(C(=O)C3CC3)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C47H57NO14/c1-24-29(60-41(55)34(51)33(26-15-11-9-12-16-26)48-42(56)62-43(3,4)5)22-47(57)39(61-40(54)28-17-13-10-14-18-28)36-45(8,38(53)35(59-25(2)49)32(24)44(47,6)7)30(50)21-31-46(36,23-58-31)37(52)27-19-20-27/h9-18,27,29-31,33-36,39,50-51,57H,19-23H2,1-8H3,(H,48,56)/t29-,30-,31+,33?,34+,35+,36-,39-,45+,46-,47+/m0/s1
InChIKeyIULDVJILHZGFFZ-LCONNJPYSA-N
XLogP4.49
TPSA221.29 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.97
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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 with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-3-yn-2-yloxycarbonylamino)-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 71663453
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71052613
[(1S,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159461355
[(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
[(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
[(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
[(1S,3R,4S,7R,9S,10S,12R,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 118424892
CID 59847051
CID 59847051
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59060240
[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;hydrate
CID 22339897
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(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;hydrochloride
CID 67111024

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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?
The IUPAC name of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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 44538857) is [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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.
What is the SMILES notation for [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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?
The canonical SMILES for [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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 is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(C(=O)C3CC3)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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?
The InChIKey is IULDVJILHZGFFZ-LCONNJPYSA-N. The full InChI is InChI=1S/C47H57NO14/c1-24-29(60-41(55)34(51)33(26-15-11-9-12-16-26)48-42(56)62-43(3,4)5)22-47(57)39(61-40(54)28-17-13-10-14-18-28)36-45(8,38(53)35(59-25(2)49)32(24)44(47,6)7)30(50)21-31-46(36,23-58-31)37(52)27-19-20-27/h9-18,27,29-31,33-36,39,50-51,57H,19-23H2,1-8H3,(H,48,56)/t29-,30-,31+,33?,34+,35+,36-,39-,45+,46-,47+/m0/s1.
What are the key properties of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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?
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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 has a molecular weight of 859.97 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-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 is sourced from PubChem (CID 44538857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).