[(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate

C51H60NO20P — CID 143634548

About [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate

[(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate (PubChem CID 143634548) has the molecular formula C51H60NO20P and a molecular weight of 1038.00 g/mol. Its IUPAC name is [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate
• PubChem CID: 143634548
• Molecular Formula: C51H60NO20P
• Molecular Weight: 1038.00 g/mol
• Exact Mass: 1037.34
• IUPAC Name: [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate
• SMILES: CCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@](O)(C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OCOP(=O)(O)O)[C@@]2(C)C(=O)/C(OC(C)=O)=C\1C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H60NO20P/c1-9-64-47(59)70-40(38(32-19-13-10-14-20-32)52-44(56)33-21-15-11-16-22-33)46(58)69-35-26-51(60,48(5,6)7)43(71-45(57)34-23-17-12-18-24-34)41-49(8,42(55)39(29(35)2)68-30(3)53)36(66-28-67-73(61,62)63)25-37-50(41,27-65-37)72-31(4)54/h10-24,35-38,40-41,43,60H,9,25-28H2,1-8H3,(H,52,56)(H2,61,62,63)/b39-29+/t35-,36-,37+,38-,40+,41-,43-,49+,50-,51+/m0/s1
• InChIKey: KOJIAQDAWSDJLA-QYZKWAJQSA-N
• XLogP: 5.60
• TPSA: 292.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.00
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate?

The IUPAC name of [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate (CID 143634548) is [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate.

What is the SMILES notation for [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate?

The canonical SMILES for [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate is CCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@](O)(C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OCOP(=O)(O)O)[C@@]2(C)C(=O)/C(OC(C)=O)=C\1C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate?

The InChIKey is KOJIAQDAWSDJLA-QYZKWAJQSA-N. The full InChI is InChI=1S/C51H60NO20P/c1-9-64-47(59)70-40(38(32-19-13-10-14-20-32)52-44(56)33-21-15-11-16-22-33)46(58)69-35-26-51(60,48(5,6)7)43(71-45(57)34-23-17-12-18-24-34)41-49(8,42(55)39(29(35)2)68-30(3)53)36(66-28-67-73(61,62)63)25-37-50(41,27-65-37)72-31(4)54/h10-24,35-38,40-41,43,60H,9,25-28H2,1-8H3,(H,52,56)(H2,61,62,63)/b39-29+/t35-,36-,37+,38-,40+,41-,43-,49+,50-,51+/m0/s1.

What are the key properties of [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate?

[(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate has a molecular weight of 1038.00 g/mol, XLogP of 5.60, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate is sourced from PubChem (CID 143634548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).