3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C48H57NO14 — CID 131668029

About 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 131668029) has the molecular formula C48H57NO14 and a molecular weight of 871.98 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• PubChem CID: 131668029
• Molecular Formula: C48H57NO14
• Molecular Weight: 871.98 g/mol
• Exact Mass: 871.38
• IUPAC Name: 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• 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]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]3c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C48H57NO14/c1-25-31(59-41(54)36-34(28-17-13-11-14-18-28)49(45(9,10)62-36)42(55)63-43(4,5)6)23-48(56)39(60-40(53)29-19-15-12-16-20-29)37-46(38(52)35(58-26(2)50)33(25)44(48,7)8)22-30(46)21-32-47(37,24-57-32)61-27(3)51/h11-20,30-32,34-37,39,56H,21-24H2,1-10H3/t30-,31+,32-,34+,35-,36-,37+,39+,46-,47+,48-/m1/s1
• InChIKey: HHDLUKVMJZXZCR-AVIQHLELSA-N
• XLogP: 5.96
• TPSA: 190.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 131668029) is 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate 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]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]3c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The InChIKey is HHDLUKVMJZXZCR-AVIQHLELSA-N. The full InChI is InChI=1S/C48H57NO14/c1-25-31(59-41(54)36-34(28-17-13-11-14-18-28)49(45(9,10)62-36)42(55)63-43(4,5)6)23-48(56)39(60-40(53)29-19-15-12-16-20-29)37-46(38(52)35(58-26(2)50)33(25)44(48,7)8)22-30(46)21-32-47(37,24-57-32)61-27(3)51/h11-20,30-32,34-37,39,56H,21-24H2,1-10H3/t30-,31+,32-,34+,35-,36-,37+,39+,46-,47+,48-/m1/s1.

What are the key properties of 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 871.98 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-2-benzoyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-16-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 131668029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).