[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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

C45H52O15 — CID 71190418

About [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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

[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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 (PubChem CID 71190418) has the molecular formula C45H52O15 and a molecular weight of 832.90 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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.

Molecular Properties

• Compound Name: [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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
• PubChem CID: 71190418
• Molecular Formula: C45H52O15
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.33
• IUPAC Name: [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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
• SMILES: C/C=C(\C)C(=O)O[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
• InChI: InChI=1S/C45H52O15/c1-9-23(2)39(51)58-34(27-16-12-10-13-17-27)33(49)41(53)57-29-21-45(54)38(59-40(52)28-18-14-11-15-19-28)36-43(8,30(48)20-31-44(36,22-55-31)60-26(5)47)37(50)35(56-25(4)46)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,48-49,54H,20-22H2,1-8H3/b23-9+/t29-,30+,31-,33-,34+,35-,36-,38-,43-,44-,45-/m1/s1
• InChIKey: FFTICLPKIUHCGZ-USYUQPJJSA-N
• XLogP: 3.82
• TPSA: 218.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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?

The IUPAC name of [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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 71190418) is [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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.

What is the SMILES notation for [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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?

The canonical SMILES for [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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 is C/C=C(\C)C(=O)O[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.

What is the InChIKey of [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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?

The InChIKey is FFTICLPKIUHCGZ-USYUQPJJSA-N. The full InChI is InChI=1S/C45H52O15/c1-9-23(2)39(51)58-34(27-16-12-10-13-17-27)33(49)41(53)57-29-21-45(54)38(59-40(52)28-18-14-11-15-19-28)36-43(8,30(48)20-31-44(36,22-55-31)60-26(5)47)37(50)35(56-25(4)46)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,48-49,54H,20-22H2,1-8H3/b23-9+/t29-,30+,31-,33-,34+,35-,36-,38-,43-,44-,45-/m1/s1.

What are the key properties of [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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?

[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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 has a molecular weight of 832.90 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-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 is sourced from PubChem (CID 71190418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).