[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C38H44O14S — CID 122626038

About [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 122626038) has the molecular formula C38H44O14S and a molecular weight of 756.82 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 122626038
• Molecular Formula: C38H44O14S
• Molecular Weight: 756.82 g/mol
• Exact Mass: 756.25
• IUPAC Name: [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COC(=O)O[C@H]1C(=O)[C@]2(C)C(OS(=O)(=O)c3ccc(C)cc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
• InChI: InChI=1S/C38H44O14S/c1-20-13-15-24(16-14-20)53(45,46)52-26-17-27-37(19-48-27,51-22(3)39)30-32(50-33(42)23-11-9-8-10-12-23)38(44)18-25(40)21(2)28(35(38,4)5)29(49-34(43)47-7)31(41)36(26,30)6/h8-16,25-27,29-30,32,40,44H,17-19H2,1-7H3/t25-,26?,27+,29+,30-,32-,36+,37-,38+/m0/s1
• InChIKey: OZKVFFSHVSPUKI-GOTCUJQXSA-N
• XLogP: 3.59
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.82
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 122626038) is [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COC(=O)O[C@H]1C(=O)[C@]2(C)C(OS(=O)(=O)c3ccc(C)cc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is OZKVFFSHVSPUKI-GOTCUJQXSA-N. The full InChI is InChI=1S/C38H44O14S/c1-20-13-15-24(16-14-20)53(45,46)52-26-17-27-37(19-48-27,51-22(3)39)30-32(50-33(42)23-11-9-8-10-12-23)38(44)18-25(40)21(2)28(35(38,4)5)29(49-34(43)47-7)31(41)36(26,30)6/h8-16,25-27,29-30,32,40,44H,17-19H2,1-7H3/t25-,26?,27+,29+,30-,32-,36+,37-,38+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 756.82 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 122626038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).