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

C29H34O10 — CID 129012168

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

[(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 129012168) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 129012168
• Molecular Formula: C29H34O10
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.22
• IUPAC Name: [(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,18-19,21-22,24,32-33,36H,11-13H2,1-5H3/t18-,19-,21-,22+,24+,27-,28+,29-/m1/s1
• InChIKey: WMZBAMYUOYXRSF-AFOWYESOSA-N
• XLogP: 1.29
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 129012168) is [(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-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,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

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

The InChIKey is WMZBAMYUOYXRSF-AFOWYESOSA-N. The full InChI is InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,18-19,21-22,24,32-33,36H,11-13H2,1-5H3/t18-,19-,21-,22+,24+,27-,28+,29-/m1/s1.

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

[(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 542.58 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 129012168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).