[(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

C24H29ClO10 — CID 171119881

IUPAC[(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
SMILESC=C1C[C@@H](O)[C@H]2OC3(C(C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(=O)CO)[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)OC(C)=O
InChIInChI=1S/C24H29ClO10/c1-10-8-13(28)18-22(4)7-6-14(29)23(5,34-12(3)27)17(22)20(32-15(30)9-26)24(35-18)11(2)21(31)33-19(24)16(10)25/h6-7,11,13,16-20,26,28H,1,8-9H2,2-5H3/t11?,13-,16+,17-,18-,19+,20+,22+,23-,24?/m1/s1
InChIKeyUGMOKXHYLFTUHH-KMJVXMNHSA-N
MW512.94 g/mol
LogP0.60
Rot. Bonds3

About [(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

[(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 (PubChem CID 171119881) has the molecular formula C24H29ClO10 and a molecular weight of 512.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171119881
Molecular FormulaC24H29ClO10
Molecular Weight512.94 g/mol
Exact Mass512.14
IUPAC Name[(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
SMILESC=C1C[C@@H](O)[C@H]2OC3(C(C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(=O)CO)[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)OC(C)=O
InChIInChI=1S/C24H29ClO10/c1-10-8-13(28)18-22(4)7-6-14(29)23(5,34-12(3)27)17(22)20(32-15(30)9-26)24(35-18)11(2)21(31)33-19(24)16(10)25/h6-7,11,13,16-20,26,28H,1,8-9H2,2-5H3/t11?,13-,16+,17-,18-,19+,20+,22+,23-,24?/m1/s1
InChIKeyUGMOKXHYLFTUHH-KMJVXMNHSA-N
XLogP0.60
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [(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 with MolForge

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Related Compounds

[(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
(2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
CID 75232133
(2,9-diacetyloxy-13-chloro-10-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
CID 163113537
(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,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate
CID 171117858
[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate
CID 163028190
[(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,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
(2,5,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
CID 72955353
[(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,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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@@H](O)[C@H]2OC3(C(C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(=O)CO)[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is UGMOKXHYLFTUHH-KMJVXMNHSA-N. The full InChI is InChI=1S/C24H29ClO10/c1-10-8-13(28)18-22(4)7-6-14(29)23(5,34-12(3)27)17(22)20(32-15(30)9-26)24(35-18)11(2)21(31)33-19(24)16(10)25/h6-7,11,13,16-20,26,28H,1,8-9H2,2-5H3/t11?,13-,16+,17-,18-,19+,20+,22+,23-,24?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 512.94 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171119881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).