[(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

C45H61NO13 — CID 91380519

About [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

[(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (PubChem CID 91380519) has the molecular formula C45H61NO13 and a molecular weight of 823.98 g/mol. Its IUPAC name is [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• PubChem CID: 91380519
• Molecular Formula: C45H61NO13
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.41
• IUPAC Name: [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• SMILES: CC(=O)OC1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C3C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]4CC4(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CC[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C45H61NO13/c1-22-29(56-39(53)33(50)32(28-21-42(28,7)8)46-40(54)59-41(4,5)6)20-27-34(57-38(52)25-15-13-12-14-16-25)36-44(11,30(49)19-26-17-18-45(26,36)58-24(3)48)37(51)35(55-23(2)47)31(22)43(27,9)10/h12-16,26-30,32-36,49-50H,17-21H2,1-11H3,(H,46,54)/t26-,27?,28-,29+,30+,32+,33-,34-,35?,36+,44-,45+/m1/s1
• InChIKey: RYIZGLTULQIQKL-BCXBSRGGSA-N
• XLogP: 5.40
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The IUPAC name of [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (CID 91380519) is [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

What is the SMILES notation for [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The canonical SMILES for [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is CC(=O)OC1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C3C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]4CC4(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CC[C@@H]1C[C@@H]2O.

What is the InChIKey of [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The InChIKey is RYIZGLTULQIQKL-BCXBSRGGSA-N. The full InChI is InChI=1S/C45H61NO13/c1-22-29(56-39(53)33(50)32(28-21-42(28,7)8)46-40(54)59-41(4,5)6)20-27-34(57-38(52)25-15-13-12-14-16-25)36-44(11,30(49)19-26-17-18-45(26,36)58-24(3)48)37(51)35(55-23(2)47)31(22)43(27,9)10/h12-16,26-30,32-36,49-50H,17-21H2,1-11H3,(H,46,54)/t26-,27?,28-,29+,30+,32+,33-,34-,35?,36+,44-,45+/m1/s1.

What are the key properties of [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

[(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate has a molecular weight of 823.98 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is sourced from PubChem (CID 91380519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).