[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

C45H53NO14 — CID 58595725

About [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (PubChem CID 58595725) has the molecular formula C45H53NO14 and a molecular weight of 831.91 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• PubChem CID: 58595725
• Molecular Formula: C45H53NO14
• Molecular Weight: 831.91 g/mol
• Exact Mass: 831.35
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[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
• InChI: InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32?,33-,34-,35+,37+,43-,44+,45-/m1/s1
• InChIKey: DXOJIXGRFSHVKA-ZTSZOLPQSA-N
• XLogP: 4.47
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.91
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (CID 58595725) is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[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,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The InChIKey is DXOJIXGRFSHVKA-ZTSZOLPQSA-N. The full InChI is InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32?,33-,34-,35+,37+,43-,44+,45-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate has a molecular weight of 831.91 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 58595725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).