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

C28H38O11 — CID 10984466

IUPAC[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate
SMILESCC(=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(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C
InChIInChI=1S/C28H38O11/c1-13-9-10-21(36-17(5)30)27(8)22(37-18(6)31)12-20(35-16(4)29)14(2)11-23-28(34,15(3)26(33)39-23)25(24(13)27)38-19(7)32/h9,11,15,20-25,34H,10,12H2,1-8H3/b14-11-/t15-,20+,21-,22+,23-,24+,25+,27+,28-/m0/s1
InChIKeyHTWLWEWBMJYXQL-NKVWIPEVSA-N
MW550.60 g/mol
LogP2.33
Rot. Bonds4

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

[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate (PubChem CID 10984466) has the molecular formula C28H38O11 and a molecular weight of 550.60 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate
PubChem CID10984466
Molecular FormulaC28H38O11
Molecular Weight550.60 g/mol
Exact Mass550.24
IUPAC Name[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate
SMILESCC(=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(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C
InChIInChI=1S/C28H38O11/c1-13-9-10-21(36-17(5)30)27(8)22(37-18(6)31)12-20(35-16(4)29)14(2)11-23-28(34,15(3)26(33)39-23)25(24(13)27)38-19(7)32/h9,11,15,20-25,34H,10,12H2,1-8H3/b14-11-/t15-,20+,21-,22+,23-,24+,25+,27+,28-/m0/s1
InChIKeyHTWLWEWBMJYXQL-NKVWIPEVSA-N
XLogP2.33
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate (CID 10984466) is [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate 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(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,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate?
The InChIKey is HTWLWEWBMJYXQL-NKVWIPEVSA-N. The full InChI is InChI=1S/C28H38O11/c1-13-9-10-21(36-17(5)30)27(8)22(37-18(6)31)12-20(35-16(4)29)14(2)11-23-28(34,15(3)26(33)39-23)25(24(13)27)38-19(7)32/h9,11,15,20-25,34H,10,12H2,1-8H3/b14-11-/t15-,20+,21-,22+,23-,24+,25+,27+,28-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate?
[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate has a molecular weight of 550.60 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate is sourced from PubChem (CID 10984466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).