[(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate

C26H36O9 — CID 23425781

IUPAC[(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate
SMILESCCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)C=CC(=O)[C@@]2(C)O
InChIInChI=1S/C26H36O9/c1-7-8-20(29)34-18-10-9-14(2)13-19-26(32,15(3)23(30)35-19)22(33-16(4)27)21-24(18,5)12-11-17(28)25(21,6)31/h11-13,15,18-19,21-22,31-32H,7-10H2,1-6H3/b14-13-/t15-,18+,19-,21+,22+,24+,25+,26-/m0/s1
InChIKeyIHDDPBLOCSHWQL-LOGCDZSWSA-N
MW492.57 g/mol
LogP2.18
Rot. Bonds4

About [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate

[(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate (PubChem CID 23425781) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate
PubChem CID23425781
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate
SMILESCCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)C=CC(=O)[C@@]2(C)O
InChIInChI=1S/C26H36O9/c1-7-8-20(29)34-18-10-9-14(2)13-19-26(32,15(3)23(30)35-19)22(33-16(4)27)21-24(18,5)12-11-17(28)25(21,6)31/h11-13,15,18-19,21-22,31-32H,7-10H2,1-6H3/b14-13-/t15-,18+,19-,21+,22+,24+,25+,26-/m0/s1
InChIKeyIHDDPBLOCSHWQL-LOGCDZSWSA-N
XLogP2.18
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate (CID 23425781) is [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate is CCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)C=CC(=O)[C@@]2(C)O.
What is the InChIKey of [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate?
The InChIKey is IHDDPBLOCSHWQL-LOGCDZSWSA-N. The full InChI is InChI=1S/C26H36O9/c1-7-8-20(29)34-18-10-9-14(2)13-19-26(32,15(3)23(30)35-19)22(33-16(4)27)21-24(18,5)12-11-17(28)25(21,6)31/h11-13,15,18-19,21-22,31-32H,7-10H2,1-6H3/b14-13-/t15-,18+,19-,21+,22+,24+,25+,26-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate?
[(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate has a molecular weight of 492.57 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate is sourced from PubChem (CID 23425781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).