(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid

C29H36O8 — CID 54706759

IUPAC(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
SMILESC[C@@H]1C[C@@]23OC(=O)C(=C2O)OC(=O)[C@@]2(C)[C@@H]4CCC[C@H](O)[C@H]4C=C[C@H]2CCCC/C=C/[C@@H]3C=C1C(=O)O
InChIInChI=1S/C29H36O8/c1-16-15-29-18(14-20(16)25(32)33)9-6-4-3-5-8-17-12-13-19-21(10-7-11-22(19)30)28(17,2)27(35)36-23(24(29)31)26(34)37-29/h6,9,12-14,16-19,21-22,30-31H,3-5,7-8,10-11,15H2,1-2H3,(H,32,33)/b9-6+/t16-,17-,18-,19+,21-,22+,28-,29+/m1/s1
InChIKeyHUGRHAUTZXACJU-GVUBJOPSSA-N
MW512.60 g/mol
LogP4.36
Rot. Bonds1

About (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid

(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid (PubChem CID 54706759) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
PubChem CID54706759
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
SMILESC[C@@H]1C[C@@]23OC(=O)C(=C2O)OC(=O)[C@@]2(C)[C@@H]4CCC[C@H](O)[C@H]4C=C[C@H]2CCCC/C=C/[C@@H]3C=C1C(=O)O
InChIInChI=1S/C29H36O8/c1-16-15-29-18(14-20(16)25(32)33)9-6-4-3-5-8-17-12-13-19-21(10-7-11-22(19)30)28(17,2)27(35)36-23(24(29)31)26(34)37-29/h6,9,12-14,16-19,21-22,30-31H,3-5,7-8,10-11,15H2,1-2H3,(H,32,33)/b9-6+/t16-,17-,18-,19+,21-,22+,28-,29+/m1/s1
InChIKeyHUGRHAUTZXACJU-GVUBJOPSSA-N
XLogP4.36
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
The IUPAC name of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid (CID 54706759) is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid.
What is the SMILES notation for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
The canonical SMILES for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid is C[C@@H]1C[C@@]23OC(=O)C(=C2O)OC(=O)[C@@]2(C)[C@@H]4CCC[C@H](O)[C@H]4C=C[C@H]2CCCC/C=C/[C@@H]3C=C1C(=O)O.
What is the InChIKey of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
The InChIKey is HUGRHAUTZXACJU-GVUBJOPSSA-N. The full InChI is InChI=1S/C29H36O8/c1-16-15-29-18(14-20(16)25(32)33)9-6-4-3-5-8-17-12-13-19-21(10-7-11-22(19)30)28(17,2)27(35)36-23(24(29)31)26(34)37-29/h6,9,12-14,16-19,21-22,30-31H,3-5,7-8,10-11,15H2,1-2H3,(H,32,33)/b9-6+/t16-,17-,18-,19+,21-,22+,28-,29+/m1/s1.
What are the key properties of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid has a molecular weight of 512.60 g/mol, XLogP of 4.36, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17,28-dihydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid is sourced from PubChem (CID 54706759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).