[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

C48H51NO12 — CID 59812250

About [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (PubChem CID 59812250) has the molecular formula C48H51NO12 and a molecular weight of 833.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• PubChem CID: 59812250
• Molecular Formula: C48H51NO12
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.34
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@@H]4OC(c5ccccc5)=N[C@@H]4c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C
• InChI: InChI=1S/C48H51NO12/c1-26-23-34-47(25-56-34,61-29(4)51)39-41(60-43(53)32-21-15-10-16-22-32)48(55)24-33(27(2)35(45(48,5)6)37(57-28(3)50)40(52)46(26,39)7)58-44(54)38-36(30-17-11-8-12-18-30)49-42(59-38)31-19-13-9-14-20-31/h8-22,26,33-34,36-39,41,55H,23-25H2,1-7H3/t26-,33?,34+,36+,37+,38+,39-,41-,46+,47-,48+/m0/s1
• InChIKey: CKDPXNSZVIUBJP-MMPKADEWSA-N
• XLogP: 6.07
• TPSA: 173.32 Ų
• H-Bond Donors: 1
• 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	6.07
H-Bond Donors ≤ 5	1
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,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (CID 59812250) is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@@H]4OC(c5ccccc5)=N[C@@H]4c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The InChIKey is CKDPXNSZVIUBJP-MMPKADEWSA-N. The full InChI is InChI=1S/C48H51NO12/c1-26-23-34-47(25-56-34,61-29(4)51)39-41(60-43(53)32-21-15-10-16-22-32)48(55)24-33(27(2)35(45(48,5)6)37(57-28(3)50)40(52)46(26,39)7)58-44(54)38-36(30-17-11-8-12-18-30)49-42(59-38)31-19-13-9-14-20-31/h8-22,26,33-34,36-39,41,55H,23-25H2,1-7H3/t26-,33?,34+,36+,37+,38+,39-,41-,46+,47-,48+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate has a molecular weight of 833.93 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4R,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 59812250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).