9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid

C19H24O13 — CID 73078390

IUPAC9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid
SMILESCC1(O)C2CC3C(C(=O)O)=COC(OC4OC(COC(=O)CC(=O)O2)C(O)C(O)C4O)C31
InChIInChI=1S/C19H24O13/c1-19(27)9-2-6-7(16(25)26)4-29-17(12(6)19)32-18-15(24)14(23)13(22)8(30-18)5-28-10(20)3-11(21)31-9/h4,6,8-9,12-15,17-18,22-24,27H,2-3,5H2,1H3,(H,25,26)
InChIKeyZILVNWQDAWWXCU-UHFFFAOYSA-N
MW460.39 g/mol
LogP-2.62
Rot. Bonds1

About 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid

9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid (PubChem CID 73078390) has the molecular formula C19H24O13 and a molecular weight of 460.39 g/mol. Its IUPAC name is 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid.

Molecular Properties

Compound Name9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid
PubChem CID73078390
Molecular FormulaC19H24O13
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC Name9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid
SMILESCC1(O)C2CC3C(C(=O)O)=COC(OC4OC(COC(=O)CC(=O)O2)C(O)C(O)C4O)C31
InChIInChI=1S/C19H24O13/c1-19(27)9-2-6-7(16(25)26)4-29-17(12(6)19)32-18-15(24)14(23)13(22)8(30-18)5-28-10(20)3-11(21)31-9/h4,6,8-9,12-15,17-18,22-24,27H,2-3,5H2,1H3,(H,25,26)
InChIKeyZILVNWQDAWWXCU-UHFFFAOYSA-N
XLogP-2.62
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid with MolForge

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Related Compounds

9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one
CID 163063133
(1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
CID 162853786
(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione
CID 162988128
(4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate
CID 163085276
(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
CID 162856563
1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56776284
(1S,4aR,8R,8aS)-1-methyl-3-oxo-8-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 95225021
(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
CID 58734387
methyl (1S,7R,17S,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate
CID 102461564
methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate
CID 21159165
methyl (1R,4aR,6R,7S,7aR)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 101123928
(1R,2R,4S,6S,10S)-2-hexyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
CID 158414648

Frequently Asked Questions

What is the IUPAC name of 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid?
The IUPAC name of 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid (CID 73078390) is 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid.
What is the SMILES notation for 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid?
The canonical SMILES for 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid is CC1(O)C2CC3C(C(=O)O)=COC(OC4OC(COC(=O)CC(=O)O2)C(O)C(O)C4O)C31.
What is the InChIKey of 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid?
The InChIKey is ZILVNWQDAWWXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O13/c1-19(27)9-2-6-7(16(25)26)4-29-17(12(6)19)32-18-15(24)14(23)13(22)8(30-18)5-28-10(20)3-11(21)31-9/h4,6,8-9,12-15,17-18,22-24,27H,2-3,5H2,1H3,(H,25,26).
What are the key properties of 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid?
9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid has a molecular weight of 460.39 g/mol, XLogP of -2.62, 1 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid is sourced from PubChem (CID 73078390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).