2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid

C22H28O12 — CID 163055147

IUPAC2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
SMILESCOC(=O)C12OCC34C(CC(C(C)=O)C(C)(CC(=O)O)C3C(O)C1O)OC(=O)C(OC(C)=O)C24
InChIInChI=1S/C22H28O12/c1-8(23)10-5-11-21-7-32-22(19(30)31-4,16(21)14(18(29)34-11)33-9(2)24)17(28)13(27)15(21)20(10,3)6-12(25)26/h10-11,13-17,27-28H,5-7H2,1-4H3,(H,25,26)
InChIKeyVLROXOQHKZQLBQ-UHFFFAOYSA-N
MW484.45 g/mol
LogP-1.17
Rot. Bonds5

About 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid

2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid (PubChem CID 163055147) has the molecular formula C22H28O12 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid.

Molecular Properties

Compound Name2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
PubChem CID163055147
Molecular FormulaC22H28O12
Molecular Weight484.45 g/mol
Exact Mass484.16
IUPAC Name2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
SMILESCOC(=O)C12OCC34C(CC(C(C)=O)C(C)(CC(=O)O)C3C(O)C1O)OC(=O)C(OC(C)=O)C24
InChIInChI=1S/C22H28O12/c1-8(23)10-5-11-21-7-32-22(19(30)31-4,16(21)14(18(29)34-11)33-9(2)24)17(28)13(27)15(21)20(10,3)6-12(25)26/h10-11,13-17,27-28H,5-7H2,1-4H3,(H,25,26)
InChIKeyVLROXOQHKZQLBQ-UHFFFAOYSA-N
XLogP-1.17
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid with MolForge

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Related Compounds

2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
CID 102148837
methyl 11,12,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 162818225
methyl 3-acetyloxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
CID 163001197
methyl (1R,2S,6R,8R,13S,14R,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 134694206
methyl (1R,3R,6R,8R,13S,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 50990422
methyl (2S,3R,6R,8S,13S,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 146029750
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(2-amino-3-phenylpropanoyl)oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 54600766
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-3-[(Z)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 163096817
methyl (1R,3R,8R,13S,14R,15R,16S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 140511953
methyl (1R,3R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 58771171
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 54607946
methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 6440304

Frequently Asked Questions

What is the IUPAC name of 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid?
The IUPAC name of 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid (CID 163055147) is 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid.
What is the SMILES notation for 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid?
The canonical SMILES for 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid is COC(=O)C12OCC34C(CC(C(C)=O)C(C)(CC(=O)O)C3C(O)C1O)OC(=O)C(OC(C)=O)C24.
What is the InChIKey of 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid?
The InChIKey is VLROXOQHKZQLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O12/c1-8(23)10-5-11-21-7-32-22(19(30)31-4,16(21)14(18(29)34-11)33-9(2)24)17(28)13(27)15(21)20(10,3)6-12(25)26/h10-11,13-17,27-28H,5-7H2,1-4H3,(H,25,26).
What are the key properties of 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid?
2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid has a molecular weight of 484.45 g/mol, XLogP of -1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid is sourced from PubChem (CID 163055147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).