[(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

C48H51NO12 — CID 126501270

About [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

[(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (PubChem CID 126501270) has the molecular formula C48H51NO12 and a molecular weight of 833.93 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• PubChem CID: 126501270
• Molecular Formula: C48H51NO12
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.34
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C4OC(c5ccccc5)=NC4c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CC[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C48H51NO12/c1-26-33(58-44(55)38-36(29-16-10-7-11-17-29)49-42(59-38)30-18-12-8-13-19-30)25-48(56)41(60-43(54)31-20-14-9-15-21-31)39-46(6,34(52)24-32-22-23-47(32,39)61-28(3)51)40(53)37(57-27(2)50)35(26)45(48,4)5/h7-21,32-34,36-39,41,52,56H,22-25H2,1-6H3/t32-,33?,34+,36?,37-,38?,39?,41?,46-,47+,48-/m1/s1
• InChIKey: OCKYOBAZVLYDNL-ZQPQXWOXSA-N
• XLogP: 5.80
• TPSA: 184.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
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 [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (CID 126501270) is [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C4OC(c5ccccc5)=NC4c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CC[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The InChIKey is OCKYOBAZVLYDNL-ZQPQXWOXSA-N. The full InChI is InChI=1S/C48H51NO12/c1-26-33(58-44(55)38-36(29-16-10-7-11-17-29)49-42(59-38)30-18-12-8-13-19-30)25-48(56)41(60-43(54)31-20-14-9-15-21-31)39-46(6,34(52)24-32-22-23-47(32,39)61-28(3)51)40(53)37(57-27(2)50)35(26)45(48,4)5/h7-21,32-34,36-39,41,52,56H,22-25H2,1-6H3/t32-,33?,34+,36?,37-,38?,39?,41?,46-,47+,48-/m1/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

[(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate has a molecular weight of 833.93 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 126501270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).