(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

C24H33ClO10 — CID 74000243

IUPAC(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
SMILESC=C1CC(OC(C)=O)C(O)C2(C)C3OC3C(O)C(C)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl
InChIInChI=1S/C24H33ClO10/c1-8-7-13(32-11(4)26)18(29)23(6)14(9(2)16(28)17-21(23)34-17)19(33-12(5)27)24(31)10(3)22(30)35-20(24)15(8)25/h9-10,13-21,28-29,31H,1,7H2,2-6H3
InChIKeyAYIZSGQPSXLLKA-UHFFFAOYSA-N
MW516.97 g/mol
LogP0.47
Rot. Bonds2

About (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

(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 (PubChem CID 74000243) has the molecular formula C24H33ClO10 and a molecular weight of 516.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID74000243
Molecular FormulaC24H33ClO10
Molecular Weight516.97 g/mol
Exact Mass516.18
IUPAC Name(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
SMILESC=C1CC(OC(C)=O)C(O)C2(C)C3OC3C(O)C(C)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl
InChIInChI=1S/C24H33ClO10/c1-8-7-13(32-11(4)26)18(29)23(6)14(9(2)16(28)17-21(23)34-17)19(33-12(5)27)24(31)10(3)22(30)35-20(24)15(8)25/h9-10,13-21,28-29,31H,1,7H2,2-6H3
InChIKeyAYIZSGQPSXLLKA-UHFFFAOYSA-N
XLogP0.47
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 50.47
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
[(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
[(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,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,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,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
[(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
(2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate
CID 162962793
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC(OC(C)=O)C(O)C2(C)C3OC3C(O)C(C)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl.
What is the InChIKey of (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?
The InChIKey is AYIZSGQPSXLLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClO10/c1-8-7-13(32-11(4)26)18(29)23(6)14(9(2)16(28)17-21(23)34-17)19(33-12(5)27)24(31)10(3)22(30)35-20(24)15(8)25/h9-10,13-21,28-29,31H,1,7H2,2-6H3.
What are the key properties of (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?
(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 has a molecular weight of 516.97 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 74000243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).