[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C49H64N2O15 — CID 121266369

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCO[C@H]1C[C@H]2OO[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](CCN4CCOCC4)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C49H64N2O15/c1-28-33(61-43(56)38(53)37(30-16-12-10-13-17-30)50-44(57)64-45(3,4)5)27-48(58)41(62-42(55)31-18-14-11-15-19-31)39-47(8,34(59-9)26-35-49(39,66-65-35)63-29(2)52)40(54)32(36(28)46(48,6)7)20-21-51-22-24-60-25-23-51/h10-19,32-35,37-39,41,53,58H,20-27H2,1-9H3,(H,50,57)/t32-,33+,34+,35-,37+,38-,39+,41+,47-,48-,49-/m1/s1
InChIKeySSRFUGHIFNIRAY-BYZHHGFVSA-N
MW921.05 g/mol
LogP4.78
Rot. Bonds12

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 121266369) has the molecular formula C49H64N2O15 and a molecular weight of 921.05 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[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-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID121266369
Molecular FormulaC49H64N2O15
Molecular Weight921.05 g/mol
Exact Mass920.43
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCO[C@H]1C[C@H]2OO[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](CCN4CCOCC4)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C49H64N2O15/c1-28-33(61-43(56)38(53)37(30-16-12-10-13-17-30)50-44(57)64-45(3,4)5)27-48(58)41(62-42(55)31-18-14-11-15-19-31)39-47(8,34(59-9)26-35-49(39,66-65-35)63-29(2)52)40(54)32(36(28)46(48,6)7)20-21-51-22-24-60-25-23-51/h10-19,32-35,37-39,41,53,58H,20-27H2,1-9H3,(H,50,57)/t32-,33+,34+,35-,37+,38-,39+,41+,47-,48-,49-/m1/s1
InChIKeySSRFUGHIFNIRAY-BYZHHGFVSA-N
XLogP4.78
TPSA214.92 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.05
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate
CID 123369737
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(3-morpholin-4-ylpropyl)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 143204517
[(1S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677
[(1R,2S,3S,4R,7S,9R,10S,12S,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124929094
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2-methylpropyl acetate
CID 71732123
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 156596640
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10876685
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;amino hexanoate
CID 86656196
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-12-(2-hydroxyethoxy)-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 86345762
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 4-propylpiperazine-1-carboxylate
CID 71512068
[(1S,2S,3R,4S,7R,10S,12S,15S)-4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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 66602274
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(morpholin-4-ylmethoxy)-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,3R)-3-(furan-2-yl)-2-hydroxy-3-(2-methylpropylsulfanylcarbonylamino)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 162169369

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[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-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 121266369) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[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-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[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-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CO[C@H]1C[C@H]2OO[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](CCN4CCOCC4)C(=O)[C@]12C)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is SSRFUGHIFNIRAY-BYZHHGFVSA-N. The full InChI is InChI=1S/C49H64N2O15/c1-28-33(61-43(56)38(53)37(30-16-12-10-13-17-30)50-44(57)64-45(3,4)5)27-48(58)41(62-42(55)31-18-14-11-15-19-31)39-47(8,34(59-9)26-35-49(39,66-65-35)63-29(2)52)40(54)32(36(28)46(48,6)7)20-21-51-22-24-60-25-23-51/h10-19,32-35,37-39,41,53,58H,20-27H2,1-9H3,(H,50,57)/t32-,33+,34+,35-,37+,38-,39+,41+,47-,48-,49-/m1/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 921.05 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-12-(2-morpholin-4-ylethyl)-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 121266369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).