[(1S,2R,3S,4R,7S,12S,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] acetate

C24H32O9 — CID 162983004

IUPAC[(1S,2R,3S,4R,7S,12S,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] acetate
SMILESCC(=O)O[C@H]1CCC(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/C24H32O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,17-20,29-30H,7-8H2,1-6H3/t13-,17-,18-,19+,20+,22+,23+,24-/m0/s1
InChIKeyRVHOXFYBIJIBSC-VOXPNXCNSA-N
MW464.51 g/mol
LogP1.39
Rot. Bonds2

About [(1S,2R,3S,4R,7S,12S,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] acetate

[(1S,2R,3S,4R,7S,12S,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] acetate (PubChem CID 162983004) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,12S,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] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,12S,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] acetate
PubChem CID162983004
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[(1S,2R,3S,4R,7S,12S,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] acetate
SMILESCC(=O)O[C@H]1CCC(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/C24H32O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,17-20,29-30H,7-8H2,1-6H3/t13-,17-,18-,19+,20+,22+,23+,24-/m0/s1
InChIKeyRVHOXFYBIJIBSC-VOXPNXCNSA-N
XLogP1.39
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.39
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,12S,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] acetate with MolForge

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Related Compounds

[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate
CID 10598511
[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate
CID 162800639
[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070
[(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate
CID 10675410
[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
CID 163018942
[(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate
CID 5470286
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate
CID 132503810
[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl acetate
CID 101406148
(2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate
CID 73238391
[2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate
CID 163115147
[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] 3-methylbutanoate
CID 162650807
[(1S,2S,3R,4R,7S,8E,12S,13S,14S,16S,18R)-14-acetyloxy-9-(chloromethyl)-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate
CID 11092325

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,12S,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] acetate?
The IUPAC name of [(1S,2R,3S,4R,7S,12S,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] acetate (CID 162983004) is [(1S,2R,3S,4R,7S,12S,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] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,12S,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] acetate?
The canonical SMILES for [(1S,2R,3S,4R,7S,12S,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] acetate is CC(=O)O[C@H]1CCC(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,12S,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] acetate?
The InChIKey is RVHOXFYBIJIBSC-VOXPNXCNSA-N. The full InChI is InChI=1S/C24H32O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,17-20,29-30H,7-8H2,1-6H3/t13-,17-,18-,19+,20+,22+,23+,24-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,12S,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] acetate?
[(1S,2R,3S,4R,7S,12S,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] acetate has a molecular weight of 464.51 g/mol, XLogP of 1.39, 2 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,12S,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] acetate is sourced from PubChem (CID 162983004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).