[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate

C24H32O10 — CID 177388714

IUPAC[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
SMILESCC(=O)OC1[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]123
InChIInChI=1S/C24H32O10/c1-11-9-14(31-12(2)25)18(28)21(4)8-7-15(27)22(5,30)17(21)19(32-13(3)26)24-16(10-11)33-20(29)23(24,6)34-24/h7-8,10,14-19,27-28,30H,9H2,1-6H3/b11-10-/t14-,15-,16+,17-,18+,19?,21+,22-,23+,24+/m1/s1
InChIKeyKEYOAWSJOBZMKE-BECQRZRTSA-N
MW480.51 g/mol
LogP0.32
Rot. Bonds2

About [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate

[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate (PubChem CID 177388714) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
PubChem CID177388714
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
SMILESCC(=O)OC1[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]123
InChIInChI=1S/C24H32O10/c1-11-9-14(31-12(2)25)18(28)21(4)8-7-15(27)22(5,30)17(21)19(32-13(3)26)24-16(10-11)33-20(29)23(24,6)34-24/h7-8,10,14-19,27-28,30H,9H2,1-6H3/b11-10-/t14-,15-,16+,17-,18+,19?,21+,22-,23+,24+/m1/s1
InChIKeyKEYOAWSJOBZMKE-BECQRZRTSA-N
XLogP0.32
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
CID 162864361
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 177414022
[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 163191648
[(1S,2S,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-2,10-diacetyloxy-5,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 162922486
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
CID 177469930
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661
(2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate
CID 73086243
[(1S,2S,3S,4S,5R,8R,9S,11R,17R)-2,9-diacetyloxy-4,5-dihydroxy-12-(hydroxymethyl)-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
CID 163194895
[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 22829113
[(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
[(1S,2S,3S,4R,5R,8S,9R,10S,11S,12Z,14S,17R)-2,5-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 11421689
[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate
CID 44584463

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The IUPAC name of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate (CID 177388714) is [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The canonical SMILES for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate is CC(=O)OC1[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]123.
What is the InChIKey of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The InChIKey is KEYOAWSJOBZMKE-BECQRZRTSA-N. The full InChI is InChI=1S/C24H32O10/c1-11-9-14(31-12(2)25)18(28)21(4)8-7-15(27)22(5,30)17(21)19(32-13(3)26)24-16(10-11)33-20(29)23(24,6)34-24/h7-8,10,14-19,27-28,30H,9H2,1-6H3/b11-10-/t14-,15-,16+,17-,18+,19?,21+,22-,23+,24+/m1/s1.
What are the key properties of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate has a molecular weight of 480.51 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate is sourced from PubChem (CID 177388714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).