[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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

C49H61N3O15 — CID 156666925

IUPAC[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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
SMILESCC(=O)O[C@]12CO[C@H]1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](OC(=O)C4CC/C(=N\N)C4)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
InChIInChI=1S/C49H61N3O15/c1-25-31(63-43(59)37(64-42(58)29-19-20-30(21-29)52-50)35(27-15-11-9-12-16-27)51-44(60)67-45(3,4)5)23-49(61)40(65-41(57)28-17-13-10-14-18-28)38-47(8,39(56)36(55)34(25)46(49,6)7)32(54)22-33-48(38,24-62-33)66-26(2)53/h9-18,29,31-33,35-38,40,54-55,61H,19-24,50H2,1-8H3,(H,51,60)/b52-30+/t29?,31-,32-,33+,35-,36+,37+,38-,40-,47+,48-,49+/m1/s1
InChIKeyZATVVDHZIYTEFE-WVIUDWOGSA-N
MW932.03 g/mol
LogP3.93
Rot. Bonds10

About [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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

[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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 (PubChem CID 156666925) has the molecular formula C49H61N3O15 and a molecular weight of 932.03 g/mol. Its IUPAC name is [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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.

Molecular Properties

Compound Name[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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
PubChem CID156666925
Molecular FormulaC49H61N3O15
Molecular Weight932.03 g/mol
Exact Mass931.41
IUPAC Name[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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
SMILESCC(=O)O[C@]12CO[C@H]1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](OC(=O)C4CC/C(=N\N)C4)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
InChIInChI=1S/C49H61N3O15/c1-25-31(63-43(59)37(64-42(58)29-19-20-30(21-29)52-50)35(27-15-11-9-12-16-27)51-44(60)67-45(3,4)5)23-49(61)40(65-41(57)28-17-13-10-14-18-28)38-47(8,39(56)36(55)34(25)46(49,6)7)32(54)22-33-48(38,24-62-33)66-26(2)53/h9-18,29,31-33,35-38,40,54-55,61H,19-24,50H2,1-8H3,(H,51,60)/b52-30+/t29?,31-,32-,33+,35-,36+,37+,38-,40-,47+,48-,49+/m1/s1
InChIKeyZATVVDHZIYTEFE-WVIUDWOGSA-N
XLogP3.93
TPSA268.90 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.03
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

[(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,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
[(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
[(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
[(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,2S,3R,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-[methyl(propyl)carbamoyl]oxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89080609
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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?
The IUPAC name of [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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 156666925) is [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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.
What is the SMILES notation for [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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?
The canonical SMILES for [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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 is CC(=O)O[C@]12CO[C@H]1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](OC(=O)C4CC/C(=N\N)C4)[C@H](NC(=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 [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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?
The InChIKey is ZATVVDHZIYTEFE-WVIUDWOGSA-N. The full InChI is InChI=1S/C49H61N3O15/c1-25-31(63-43(59)37(64-42(58)29-19-20-30(21-29)52-50)35(27-15-11-9-12-16-27)51-44(60)67-45(3,4)5)23-49(61)40(65-41(57)28-17-13-10-14-18-28)38-47(8,39(56)36(55)34(25)46(49,6)7)32(54)22-33-48(38,24-62-33)66-26(2)53/h9-18,29,31-33,35-38,40,54-55,61H,19-24,50H2,1-8H3,(H,51,60)/b52-30+/t29?,31-,32-,33+,35-,36+,37+,38-,40-,47+,48-,49+/m1/s1.
What are the key properties of [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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?
[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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 has a molecular weight of 932.03 g/mol, XLogP of 3.93, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]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 is sourced from PubChem (CID 156666925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).