[(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate

C24H34O11 — CID 162860839

About [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate

[(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate (PubChem CID 162860839) has the molecular formula C24H34O11 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
• PubChem CID: 162860839
• Molecular Formula: C24H34O11
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.21
• IUPAC Name: [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H](O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@](C)(O)[C@@H](O)C[C@H](OC(C)=O)[C@]12C
• InChI: InChI=1S/C24H34O11/c1-10-7-17-24(23(6,35-24)20(30)34-17)19(29)18-21(4,15(8-13(10)27)32-11(2)25)16(33-12(3)26)9-14(28)22(18,5)31/h7,13-19,27-29,31H,8-9H2,1-6H3/b10-7-/t13-,14+,15+,16+,17+,18-,19+,21+,22-,23+,24+/m1/s1
• InChIKey: NNHYGMYXMCHFDL-YNJQXFMKSA-N
• XLogP: -0.49
• TPSA: 172.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?

The IUPAC name of [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate (CID 162860839) is [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate.

What is the SMILES notation for [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?

The canonical SMILES for [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate is CC(=O)O[C@H]1C[C@@H](O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@](C)(O)[C@@H](O)C[C@H](OC(C)=O)[C@]12C.

What is the InChIKey of [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?

The InChIKey is NNHYGMYXMCHFDL-YNJQXFMKSA-N. The full InChI is InChI=1S/C24H34O11/c1-10-7-17-24(23(6,35-24)20(30)34-17)19(29)18-21(4,15(8-13(10)27)32-11(2)25)16(33-12(3)26)9-14(28)22(18,5)31/h7,13-19,27-29,31H,8-9H2,1-6H3/b10-7-/t13-,14+,15+,16+,17+,18-,19+,21+,22-,23+,24+/m1/s1.

What are the key properties of [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate?

[(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate has a molecular weight of 498.53 g/mol, XLogP of -0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,5S,7S,8S,9S,11R,12Z,14S,17R)-7-acetyloxy-2,4,5,11-tetrahydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate is sourced from PubChem (CID 162860839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).