[(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate

C28H38O13 — CID 10769589

About [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate

[(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate (PubChem CID 10769589) has the molecular formula C28H38O13 and a molecular weight of 582.60 g/mol. Its IUPAC name is [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
• PubChem CID: 10769589
• Molecular Formula: C28H38O13
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.23
• IUPAC Name: [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@]21O
• InChI: InChI=1S/C28H38O13/c1-13-11-18(37-14(2)29)22(39-16(4)31)25(6)10-9-19(38-15(3)30)26(7,34)21(25)23(40-17(5)32)28(36)20(12-13)41-24(33)27(28,8)35/h9-10,12,18-23,34-36H,11H2,1-8H3/b13-12-/t18-,19-,20+,21-,22+,23-,25+,26-,27-,28+/m1/s1
• InChIKey: WTAVEXXVQBMTGW-WLCSHWCWSA-N
• XLogP: 0.41
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?

The IUPAC name of [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate (CID 10769589) is [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate.

What is the SMILES notation for [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?

The canonical SMILES for [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@]21O.

What is the InChIKey of [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?

The InChIKey is WTAVEXXVQBMTGW-WLCSHWCWSA-N. The full InChI is InChI=1S/C28H38O13/c1-13-11-18(37-14(2)29)22(39-16(4)31)25(6)10-9-19(38-15(3)30)26(7,34)21(25)23(40-17(5)32)28(36)20(12-13)41-24(33)27(28,8)35/h9-10,12,18-23,34-36H,11H2,1-8H3/b13-12-/t18-,19-,20+,21-,22+,23-,25+,26-,27-,28+/m1/s1.

What are the key properties of [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?

[(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate has a molecular weight of 582.60 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate is sourced from PubChem (CID 10769589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).