[(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

C24H33ClO9 — CID 11092325

IUPAC[(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
SMILESCC(=O)O[C@H]1CC/C(CCl)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C24H33ClO9/c1-11-21(29)33-18-8-14(10-25)6-7-15(31-12(2)26)22(4)16(32-13(3)27)9-17-23(5,34-17)19(22)20(28)24(11,18)30/h8,11,15-20,28,30H,6-7,9-10H2,1-5H3/b14-8+/t11-,15-,16-,17-,18-,19+,20-,22-,23-,24-/m0/s1
InChIKeyOXTYHQSZSJELED-PIXLWAKVSA-N
MW500.97 g/mol
LogP1.65
Rot. Bonds3

About [(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

[(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 (PubChem CID 11092325) has the molecular formula C24H33ClO9 and a molecular weight of 500.97 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11092325
Molecular FormulaC24H33ClO9
Molecular Weight500.97 g/mol
Exact Mass500.18
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC/C(CCl)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C24H33ClO9/c1-11-21(29)33-18-8-14(10-25)6-7-15(31-12(2)26)22(4)16(32-13(3)27)9-17-23(5,34-17)19(22)20(28)24(11,18)30/h8,11,15-20,28,30H,6-7,9-10H2,1-5H3/b14-8+/t11-,15-,16-,17-,18-,19+,20-,22-,23-,24-/m0/s1
InChIKeyOXTYHQSZSJELED-PIXLWAKVSA-N
XLogP1.65
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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,3R,4R,7R,8S,10Z,12S,13R,14S,16R,18S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-10-en-14-yl] acetate
CID 11398611
(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
[(1S,3S,5R,8S,9Z,13R,14S,15S,17R,19S)-2,15-diacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] butanoate
CID 177479728
[(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
[(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
[(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,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,5R,8S,9Z,13S,14R,15S,17S,19R)-11,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate
CID 177430053
[(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
CID 177386612
[(1S,2S,3S,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 3-methylbutanoate
CID 71524499

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC/C(CCl)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(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?
The InChIKey is OXTYHQSZSJELED-PIXLWAKVSA-N. The full InChI is InChI=1S/C24H33ClO9/c1-11-21(29)33-18-8-14(10-25)6-7-15(31-12(2)26)22(4)16(32-13(3)27)9-17-23(5,34-17)19(22)20(28)24(11,18)30/h8,11,15-20,28,30H,6-7,9-10H2,1-5H3/b14-8+/t11-,15-,16-,17-,18-,19+,20-,22-,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 500.97 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11092325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).