(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

C29H41ClO10 — CID 163104038

IUPAC(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
SMILESC=C1C=CC(OC(=O)CC)C2(C)CCC(OC(=O)CCC)C(C)(O)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl
InChIInChI=1S/C29H41ClO10/c1-8-10-21(33)39-19-13-14-27(6)18(38-20(32)9-2)12-11-15(3)22(30)24-29(36,16(4)26(34)40-24)25(37-17(5)31)23(27)28(19,7)35/h11-12,16,18-19,22-25,35-36H,3,8-10,13-14H2,1-2,4-7H3
InChIKeyFSOSFMPSMUWBAF-UHFFFAOYSA-N
MW585.09 g/mol
LogP3.15
Rot. Bonds6

About (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

(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 (PubChem CID 163104038) has the molecular formula C29H41ClO10 and a molecular weight of 585.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163104038
Molecular FormulaC29H41ClO10
Molecular Weight585.09 g/mol
Exact Mass584.24
IUPAC Name(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
SMILESC=C1C=CC(OC(=O)CC)C2(C)CCC(OC(=O)CCC)C(C)(O)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl
InChIInChI=1S/C29H41ClO10/c1-8-10-21(33)39-19-13-14-27(6)18(38-20(32)9-2)12-11-15(3)22(30)24-29(36,16(4)26(34)40-24)25(37-17(5)31)23(27)28(19,7)35/h11-12,16,18-19,22-25,35-36H,3,8-10,13-14H2,1-2,4-7H3
InChIKeyFSOSFMPSMUWBAF-UHFFFAOYSA-N
XLogP3.15
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.09
LogP ≤ 53.15
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'}

Analyze (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 with MolForge

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Related Compounds

[(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
[2-(2,14-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]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate
CID 75053172
[(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,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,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,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate
CID 23426242
[(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,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,10R,12S,13R,14S,17R)-2,10,14-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] propanoate
CID 162663756
[2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
CID 162949380
[2-[[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
CID 25111817
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C=CC(OC(=O)CC)C2(C)CCC(OC(=O)CCC)C(C)(O)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl.
What is the InChIKey of (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?
The InChIKey is FSOSFMPSMUWBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClO10/c1-8-10-21(33)39-19-13-14-27(6)18(38-20(32)9-2)12-11-15(3)22(30)24-29(36,16(4)26(34)40-24)25(37-17(5)31)23(27)28(19,7)35/h11-12,16,18-19,22-25,35-36H,3,8-10,13-14H2,1-2,4-7H3.
What are the key properties of (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?
(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 has a molecular weight of 585.09 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163104038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).