[(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate

C24H32O11 — CID 163068826

IUPAC[(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](O)C(=O)[C@]12C
InChIInChI=1S/C24H32O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12,14-17,19,28,30-31H,6-9H2,1-5H3/t12-,14-,15+,16+,17-,19-,20-,21+,22+,23-,24-/m0/s1
InChIKeyOIYOVMJOXLLAHP-WSNNRCMESA-N
MW496.51 g/mol
LogP-0.94
Rot. Bonds2

About [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate

[(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate (PubChem CID 163068826) has the molecular formula C24H32O11 and a molecular weight of 496.51 g/mol. Its IUPAC name is [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate
PubChem CID163068826
Molecular FormulaC24H32O11
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name[(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](O)C(=O)[C@]12C
InChIInChI=1S/C24H32O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12,14-17,19,28,30-31H,6-9H2,1-5H3/t12-,14-,15+,16+,17-,19-,20-,21+,22+,23-,24-/m0/s1
InChIKeyOIYOVMJOXLLAHP-WSNNRCMESA-N
XLogP-0.94
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-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

[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate
CID 46183147
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate
CID 46182902
[(4S,10S)-1,15-dihydroxy-2,9,12-trimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 158019174
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59914809
[(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 11764937
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9,12,15-tetraacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate
CID 159904876
[(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158635015
[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
CID 102533706
[4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 19000751
[(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 10146935
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate?
The IUPAC name of [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate (CID 163068826) is [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate?
The canonical SMILES for [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate is CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](O)C(=O)[C@]12C.
What is the InChIKey of [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate?
The InChIKey is OIYOVMJOXLLAHP-WSNNRCMESA-N. The full InChI is InChI=1S/C24H32O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12,14-17,19,28,30-31H,6-9H2,1-5H3/t12-,14-,15+,16+,17-,19-,20-,21+,22+,23-,24-/m0/s1.
What are the key properties of [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate?
[(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate has a molecular weight of 496.51 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate is sourced from PubChem (CID 163068826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).