[(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate

C24H32O10 — CID 163010389

IUPAC[(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@H](/C=C(CO)/C=C\[C@H](O)[C@@]2(C)[C@H]2O[C@@H]12)OC(=O)[C@@H]3C
InChIInChI=1S/C24H32O10/c1-10-17-20(32-13(4)27)24(30)11(2)22(29)33-16(24)8-14(9-25)6-7-15(28)23(17,5)21-19(34-21)18(10)31-12(3)26/h6-8,10-11,15-21,25,28,30H,9H2,1-5H3/b7-6-,14-8-/t10-,11+,15+,16+,17-,18-,19+,20+,21+,23-,24-/m1/s1
InChIKeyWVANZYSYMWBAHQ-FIZDTANGSA-N
MW480.51 g/mol
LogP0.03
Rot. Bonds3

About [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate

[(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate (PubChem CID 163010389) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate
PubChem CID163010389
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name[(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@H](/C=C(CO)/C=C\[C@H](O)[C@@]2(C)[C@H]2O[C@@H]12)OC(=O)[C@@H]3C
InChIInChI=1S/C24H32O10/c1-10-17-20(32-13(4)27)24(30)11(2)22(29)33-16(24)8-14(9-25)6-7-15(28)23(17,5)21-19(34-21)18(10)31-12(3)26/h6-8,10-11,15-21,25,28,30H,9H2,1-5H3/b7-6-,14-8-/t10-,11+,15+,16+,17-,18-,19+,20+,21+,23-,24-/m1/s1
InChIKeyWVANZYSYMWBAHQ-FIZDTANGSA-N
XLogP0.03
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate with MolForge

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Related Compounds

[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,14R,16S,17S,18R)-2-acetyloxy-8-chloro-3,12-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] acetate
CID 162969739
[(1S,2R,3R,4R,8S,10Z,12R,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate
CID 23425490
(7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate
CID 163111383
[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
CID 171120726
[(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-acetyloxy-8-chloro-3,12,17-trihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadecan-11-yl) acetate
CID 74000243
[(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,2S,3S,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,12-diacetyloxy-9-(chloromethyl)-3,14,16-trihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
CID 177385980
[(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,12S,13S,14R,15R,16R,17R)-2,12,14,15-tetraacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate
CID 163070895
[(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate
CID 162985886
[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,14,15-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate
CID 162857432

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate (CID 163010389) is [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate is CC(=O)O[C@@H]1[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@H](/C=C(CO)/C=C\[C@H](O)[C@@]2(C)[C@H]2O[C@@H]12)OC(=O)[C@@H]3C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate?
The InChIKey is WVANZYSYMWBAHQ-FIZDTANGSA-N. The full InChI is InChI=1S/C24H32O10/c1-10-17-20(32-13(4)27)24(30)11(2)22(29)33-16(24)8-14(9-25)6-7-15(28)23(17,5)21-19(34-21)18(10)31-12(3)26/h6-8,10-11,15-21,25,28,30H,9H2,1-5H3/b7-6-,14-8-/t10-,11+,15+,16+,17-,18-,19+,20+,21+,23-,24-/m1/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate?
[(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate has a molecular weight of 480.51 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate is sourced from PubChem (CID 163010389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).