1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate

C44H54O13 — CID 157366122

About 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate

1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate (PubChem CID 157366122) has the molecular formula C44H54O13 and a molecular weight of 790.90 g/mol. Its IUPAC name is 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate
• PubChem CID: 157366122
• Molecular Formula: C44H54O13
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.36
• IUPAC Name: 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate
• SMILES: CC(=O)OC12COC1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)C[C@@H]([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
• InChI: InChI=1S/C44H54O13/c1-23-29(54-40(52)34(48)27(25-15-11-9-12-16-25)19-32(47)57-41(3,4)5)20-28-36(55-39(51)26-17-13-10-14-18-26)37-43(8,38(50)35(49)33(23)42(28,6)7)30(46)21-31-44(37,22-53-31)56-24(2)45/h9-18,27-31,34-37,46,48-49H,19-22H2,1-8H3/t27-,28+,29-,30-,31?,34+,35+,36+,37-,43+,44?/m1/s1
• InChIKey: PJVDSDORIZBREF-MOZJWYNOSA-N
• XLogP: 4.39
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	4.39
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 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate?

The IUPAC name of 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate (CID 157366122) is 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate.

What is the SMILES notation for 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate?

The canonical SMILES for 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate is CC(=O)OC12COC1C[C@@H](O)[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)C[C@@H]([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C.

What is the InChIKey of 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate?

The InChIKey is PJVDSDORIZBREF-MOZJWYNOSA-N. The full InChI is InChI=1S/C44H54O13/c1-23-29(54-40(52)34(48)27(25-15-11-9-12-16-25)19-32(47)57-41(3,4)5)20-28-36(55-39(51)26-17-13-10-14-18-26)37-43(8,38(50)35(49)33(23)42(28,6)7)30(46)21-31-44(37,22-53-31)56-24(2)45/h9-18,27-31,34-37,46,48-49H,19-22H2,1-8H3/t27-,28+,29-,30-,31?,34+,35+,36+,37-,43+,44?/m1/s1.

What are the key properties of 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate?

1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate has a molecular weight of 790.90 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,2S,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-9,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2S,3R)-2-hydroxy-3-phenylpentanedioate is sourced from PubChem (CID 157366122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).