[(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate

C24H29ClO9 — CID 10951151

IUPAC[(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate
SMILESC=C1[C@@H](O)/C=C/[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIInChI=1S/C24H29ClO9/c1-11-15(28)7-9-22(5)10-8-16(29)23(6,34-14(4)27)18(22)20(32-13(3)26)24(31)12(2)21(30)33-19(24)17(11)25/h7-10,12,15,17-20,28,31H,1H2,2-6H3/b9-7+/t12-,15-,17-,18+,19-,20-,22-,23+,24-/m0/s1
InChIKeyNIDIDTZFSMDCLV-PHJCYIMSSA-N
MW496.94 g/mol
LogP1.39
Rot. Bonds2

About [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate

[(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate (PubChem CID 10951151) has the molecular formula C24H29ClO9 and a molecular weight of 496.94 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate
PubChem CID10951151
Molecular FormulaC24H29ClO9
Molecular Weight496.94 g/mol
Exact Mass496.15
IUPAC Name[(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate
SMILESC=C1[C@@H](O)/C=C/[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIInChI=1S/C24H29ClO9/c1-11-15(28)7-9-22(5)10-8-16(29)23(6,34-14(4)27)18(22)20(32-13(3)26)24(31)12(2)21(30)33-19(24)17(11)25/h7-10,12,15,17-20,28,31H,1H2,2-6H3/b9-7+/t12-,15-,17-,18+,19-,20-,22-,23+,24-/m0/s1
InChIKeyNIDIDTZFSMDCLV-PHJCYIMSSA-N
XLogP1.39
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-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

[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,16R,17S)-2,16-diacetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
CID 163010589
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17S)-2,16-diacetyloxy-8-chloro-17-(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
CID 24775061
[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
CID 23426928
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14S,15S,16R,17R)-2,14,15-triacetyloxy-8-chloro-3,16-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
CID 162925978
[(1S,3R,4R,7R,8S,10E,12S,13R,14S,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
CID 177463627
[(2R,5R,6S,9R,10S,11S,15S,16S,17S)-15-acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl] 2-hydroxyacetate
CID 171119881
[(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
[(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
(2,10,12-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl) acetate
CID 163111439
(2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl) butanoate
CID 163104038
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate (CID 10951151) is [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate is C=C1[C@@H](O)/C=C/[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl.
What is the InChIKey of [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate?
The InChIKey is NIDIDTZFSMDCLV-PHJCYIMSSA-N. The full InChI is InChI=1S/C24H29ClO9/c1-11-15(28)7-9-22(5)10-8-16(29)23(6,34-14(4)27)18(22)20(32-13(3)26)24(31)12(2)21(30)33-19(24)17(11)25/h7-10,12,15,17-20,28,31H,1H2,2-6H3/b9-7+/t12-,15-,17-,18+,19-,20-,22-,23+,24-/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate?
[(1S,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate has a molecular weight of 496.94 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,2S,3R,4R,7R,8S,10S,11E,13S,17S)-17-acetyloxy-8-chloro-3,10-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-11,14-dien-2-yl] acetate is sourced from PubChem (CID 10951151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).