[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate

C54H59NO14S — CID 59782255

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 59782255) has the molecular formula C54H59NO14S and a molecular weight of 978.13 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
• PubChem CID: 59782255
• Molecular Formula: C54H59NO14S
• Molecular Weight: 978.13 g/mol
• Exact Mass: 977.37
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
• SMILES: COc1ccc(C2O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C3C)C4(C)C)[C@H](c3ccccc3)N2Sc2ccccc2C)c(OC)c1
• InChI: InChI=1S/C54H59NO14S/c1-29-17-15-16-22-38(29)70-55-42(32-18-11-9-12-19-32)44(67-48(55)35-24-23-34(63-7)25-36(35)64-8)50(61)66-37-27-54(62)47(68-49(60)33-20-13-10-14-21-33)45-52(6,46(59)43(58)41(30(37)2)51(54,4)5)39(57)26-40-53(45,28-65-40)69-31(3)56/h9-25,37,39-40,42-45,47-48,57-58,62H,26-28H2,1-8H3/t37-,39-,40+,42-,43+,44+,45-,47-,48?,52+,53-,54+/m0/s1
• InChIKey: ZBJJBZBFAUFWCV-IEWMOFOBSA-N
• XLogP: 6.81
• TPSA: 196.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.13
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 59782255) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate is COc1ccc(C2O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C3C)C4(C)C)[C@H](c3ccccc3)N2Sc2ccccc2C)c(OC)c1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?

The InChIKey is ZBJJBZBFAUFWCV-IEWMOFOBSA-N. The full InChI is InChI=1S/C54H59NO14S/c1-29-17-15-16-22-38(29)70-55-42(32-18-11-9-12-19-32)44(67-48(55)35-24-23-34(63-7)25-36(35)64-8)50(61)66-37-27-54(62)47(68-49(60)33-20-13-10-14-21-33)45-52(6,46(59)43(58)41(30(37)2)51(54,4)5)39(57)26-40-53(45,28-65-40)69-31(3)56/h9-25,37,39-40,42-45,47-48,57-58,62H,26-28H2,1-8H3/t37-,39-,40+,42-,43+,44+,45-,47-,48?,52+,53-,54+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 978.13 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 59782255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).