(20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid

C27H32O11 — CID 134770632

About (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid

(20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid (PubChem CID 134770632) has the molecular formula C27H32O11 and a molecular weight of 532.54 g/mol. Its IUPAC name is (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid.

Molecular Properties

• Compound Name: (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid
• PubChem CID: 134770632
• Molecular Formula: C27H32O11
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.19
• IUPAC Name: (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid
• SMILES: CC1CCOC(=O)C=C/C=C\C(=O)OC2CC3OC4C=C(C(=O)O)CCC4(COC(=O)C1O)C2(C)C31CO1
• InChI: InChI=1S/C27H32O11/c1-15-8-10-34-20(28)5-3-4-6-21(29)38-17-12-19-27(14-36-27)25(17,2)26(13-35-24(33)22(15)30)9-7-16(23(31)32)11-18(26)37-19/h3-6,11,15,17-19,22,30H,7-10,12-14H2,1-2H3,(H,31,32)/b5-3?,6-4-
• InChIKey: UKQUNUSSEKGBDS-CSRHXWDSSA-N
• XLogP: 1.24
• TPSA: 158.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid?

The IUPAC name of (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid (CID 134770632) is (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid.

What is the SMILES notation for (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid?

The canonical SMILES for (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid is CC1CCOC(=O)C=C/C=C\C(=O)OC2CC3OC4C=C(C(=O)O)CCC4(COC(=O)C1O)C2(C)C31CO1.

What is the InChIKey of (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid?

The InChIKey is UKQUNUSSEKGBDS-CSRHXWDSSA-N. The full InChI is InChI=1S/C27H32O11/c1-15-8-10-34-20(28)5-3-4-6-21(29)38-17-12-19-27(14-36-27)25(17,2)26(13-35-24(33)22(15)30)9-7-16(23(31)32)11-18(26)37-19/h3-6,11,15,17-19,22,30H,7-10,12-14H2,1-2H3,(H,31,32)/b5-3?,6-4-.

What are the key properties of (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid?

(20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid has a molecular weight of 532.54 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (20Z)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid is sourced from PubChem (CID 134770632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).