[(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate

C32H44O13 — CID 163186733

About [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate

[(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate (PubChem CID 163186733) has the molecular formula C32H44O13 and a molecular weight of 636.69 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate
• PubChem CID: 163186733
• Molecular Formula: C32H44O13
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.28
• IUPAC Name: [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate
• SMILES: CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](C=C(C)[C@H](OC(=O)C[C@H](C)OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C
• InChI: InChI=1S/C32H44O13/c1-15-10-11-24(41-20(6)34)31(9)25(42-21(7)35)14-23(44-27(37)13-17(3)40-19(5)33)16(2)12-26-32(39,18(4)30(38)45-26)29(28(15)31)43-22(8)36/h10,12,17-18,23-26,28-29,39H,11,13-14H2,1-9H3/t17-,18-,23+,24-,25+,26-,28+,29+,31+,32-/m0/s1
• InChIKey: NBKAWRPDAYLKJU-UVPRTQOASA-N
• XLogP: 2.65
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
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,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate?

The IUPAC name of [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate (CID 163186733) is [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate.

What is the SMILES notation for [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate?

The canonical SMILES for [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate is CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](C=C(C)[C@H](OC(=O)C[C@H](C)OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C.

What is the InChIKey of [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate?

The InChIKey is NBKAWRPDAYLKJU-UVPRTQOASA-N. The full InChI is InChI=1S/C32H44O13/c1-15-10-11-24(41-20(6)34)31(9)25(42-21(7)35)14-23(44-27(37)13-17(3)40-19(5)33)16(2)12-26-32(39,18(4)30(38)45-26)29(28(15)31)43-22(8)36/h10,12,17-18,23-26,28-29,39H,11,13-14H2,1-9H3/t17-,18-,23+,24-,25+,26-,28+,29+,31+,32-/m0/s1.

What are the key properties of [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate?

[(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate has a molecular weight of 636.69 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate is sourced from PubChem (CID 163186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).