2,10,15,16-tetrahydroxy-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-carboxylic acid

C25H32O12 — CID 162837969

About 2,10,15,16-tetrahydroxy-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-carboxylic acid

2,10,15,16-tetrahydroxy-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-carboxylic acid (PubChem CID 162837969) has the molecular formula C25H32O12 and a molecular weight of 524.52 g/mol. Its IUPAC name is 2,10,15,16-tetrahydroxy-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-carboxylic acid.

Molecular Properties

• Compound Name: 2,10,15,16-tetrahydroxy-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-carboxylic acid
• PubChem CID: 162837969
• Molecular Formula: C25H32O12
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.19
• IUPAC Name: 2,10,15,16-tetrahydroxy-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-carboxylic acid
• SMILES: CC1=C(O)C(=O)CC2(C)C1CC1OC(=O)C(OC(=O)CC(C)C)C3(O)C4(C(=O)O)OCC13C2C(O)C4O
• InChI: InChI=1S/C25H32O12/c1-9(2)5-14(27)37-19-20(31)36-13-6-11-10(3)15(28)12(26)7-22(11,4)17-16(29)18(30)24(21(32)33)25(19,34)23(13,17)8-35-24/h9,11,13,16-19,28-30,34H,5-8H2,1-4H3,(H,32,33)
• InChIKey: UGVDDGKUTLVCGL-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,10,15,16-tetrahydroxy-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-carboxylic acid?

The IUPAC name of 2,10,15,16-tetrahydroxy-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-carboxylic acid (CID 162837969) is 2,10,15,16-tetrahydroxy-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-carboxylic acid.

What is the SMILES notation for 2,10,15,16-tetrahydroxy-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-carboxylic acid?

The canonical SMILES for 2,10,15,16-tetrahydroxy-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-carboxylic acid is CC1=C(O)C(=O)CC2(C)C1CC1OC(=O)C(OC(=O)CC(C)C)C3(O)C4(C(=O)O)OCC13C2C(O)C4O.

What is the InChIKey of 2,10,15,16-tetrahydroxy-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-carboxylic acid?

The InChIKey is UGVDDGKUTLVCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O12/c1-9(2)5-14(27)37-19-20(31)36-13-6-11-10(3)15(28)12(26)7-22(11,4)17-16(29)18(30)24(21(32)33)25(19,34)23(13,17)8-35-24/h9,11,13,16-19,28-30,34H,5-8H2,1-4H3,(H,32,33).

What are the key properties of 2,10,15,16-tetrahydroxy-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-carboxylic acid?

2,10,15,16-tetrahydroxy-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-carboxylic acid has a molecular weight of 524.52 g/mol, XLogP of -0.38, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,10,15,16-tetrahydroxy-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-carboxylic acid is sourced from PubChem (CID 162837969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).