[(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

C86H112O23 — CID 91221394

About [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

[(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (PubChem CID 91221394) has the molecular formula C86H112O23 and a molecular weight of 1513.82 g/mol. Its IUPAC name is [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
• PubChem CID: 91221394
• Molecular Formula: C86H112O23
• Molecular Weight: 1513.82 g/mol
• Exact Mass: 1512.76
• IUPAC Name: [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
• SMILES: CC(=O)O[C@@]12COC1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)C(=O)C[C@@](O)(CC21)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)C(=O)[C@H](O)[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
• InChI: InChI=1S/C31H38O9.C31H40O8.C24H34O6/c1-15-13-20-30(14-38-20,40-18(4)32)23-26(39-27(36)19-11-9-8-10-12-19)31(37)25(35)22(33)16(2)21(28(31,5)6)17(3)24(34)29(15,23)7;1-16-13-22-30(15-37-22,39-19(4)32)24-26(38-27(35)20-11-9-8-10-12-20)31(36)14-21(33)17(2)23(28(31,5)6)18(3)25(34)29(16,24)7;1-12-8-18-24(11-29-18,30-15(4)25)17-10-23(28)9-16(26)13(2)19(21(23,5)6)14(3)20(27)22(12,17)7/h8-12,15,17,20,23,25-26,35,37H,13-14H2,1-7H3;8-12,16,18,21-22,24,26,33,36H,13-15H2,1-7H3;12,14,17-18,28H,8-11H2,1-7H3/t15-,17+,20?,23-,25-,26-,29+,30-,31+;16-,18+,21-,22?,24-,26-,29+,30-,31+;12-,14+,17?,18?,22+,23+,24+/m000/s1
• InChIKey: PQWZHSLKUIYRIJ-DUNYKMCMSA-N
• XLogP: 9.45
• TPSA: 345.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.82
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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 [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

The IUPAC name of [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (CID 91221394) is [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

What is the SMILES notation for [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

The canonical SMILES for [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is CC(=O)O[C@@]12COC1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)C(=O)C[C@@](O)(CC21)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)C(=O)[C@H](O)[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.

What is the InChIKey of [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

The InChIKey is PQWZHSLKUIYRIJ-DUNYKMCMSA-N. The full InChI is InChI=1S/C31H38O9.C31H40O8.C24H34O6/c1-15-13-20-30(14-38-20,40-18(4)32)23-26(39-27(36)19-11-9-8-10-12-19)31(37)25(35)22(33)16(2)21(28(31,5)6)17(3)24(34)29(15,23)7;1-16-13-22-30(15-37-22,39-19(4)32)24-26(38-27(35)20-11-9-8-10-12-20)31(36)14-21(33)17(2)23(28(31,5)6)18(3)25(34)29(16,24)7;1-12-8-18-24(11-29-18,30-15(4)25)17-10-23(28)9-16(26)13(2)19(21(23,5)6)14(3)20(27)22(12,17)7/h8-12,15,17,20,23,25-26,35,37H,13-14H2,1-7H3;8-12,16,18,21-22,24,26,33,36H,13-15H2,1-7H3;12,14,17-18,28H,8-11H2,1-7H3/t15-,17+,20?,23-,25-,26-,29+,30-,31+;16-,18+,21-,22?,24-,26-,29+,30-,31+;12-,14+,17?,18?,22+,23+,24+/m000/s1.

What are the key properties of [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

[(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate has a molecular weight of 1513.82 g/mol, XLogP of 9.45, 7 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4S,9S,10R,12R,16R)-4-acetyloxy-1,16-dihydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,4S,9S,10R,12R)-1-hydroxy-9,10,12,14,17,17-hexamethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is sourced from PubChem (CID 91221394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).