6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid

C52H88O15 — CID 58391593

IUPAC6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid
SMILESCC(C)C1CC(C(=O)CC(C)(C)C)CC(C(=O)O)CC(CC(C)(C)C)C(=O)OCCOC(=O)C(CC(C)(C)C)CC(C(=O)OC(C)(C)C)CC(C(=O)O)CC(C(C)(C)C)C(=O)OCCOC1=O
InChIInChI=1S/C52H88O15/c1-31(2)38-26-32(40(53)30-50(9,10)11)22-33(41(54)55)24-36(28-48(3,4)5)43(58)63-18-19-64-44(59)37(29-49(6,7)8)25-35(45(60)67-52(15,16)17)23-34(42(56)57)27-39(51(12,13)14)47(62)66-21-20-65-46(38)61/h31-39H,18-30H2,1-17H3,(H,54,55)(H,56,57)
InChIKeyWQAIALFZKBNBEA-UHFFFAOYSA-N
MW953.26 g/mol
LogP9.53
Rot. Bonds8

About 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid

6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid (PubChem CID 58391593) has the molecular formula C52H88O15 and a molecular weight of 953.26 g/mol. Its IUPAC name is 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid
PubChem CID58391593
Molecular FormulaC52H88O15
Molecular Weight953.26 g/mol
Exact Mass952.61
IUPAC Name6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid
SMILESCC(C)C1CC(C(=O)CC(C)(C)C)CC(C(=O)O)CC(CC(C)(C)C)C(=O)OCCOC(=O)C(CC(C)(C)C)CC(C(=O)OC(C)(C)C)CC(C(=O)O)CC(C(C)(C)C)C(=O)OCCOC1=O
InChIInChI=1S/C52H88O15/c1-31(2)38-26-32(40(53)30-50(9,10)11)22-33(41(54)55)24-36(28-48(3,4)5)43(58)63-18-19-64-44(59)37(29-49(6,7)8)25-35(45(60)67-52(15,16)17)23-34(42(56)57)27-39(51(12,13)14)47(62)66-21-20-65-46(38)61/h31-39H,18-30H2,1-17H3,(H,54,55)(H,56,57)
InChIKeyWQAIALFZKBNBEA-UHFFFAOYSA-N
XLogP9.53
TPSA223.17 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.26
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid?
The IUPAC name of 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid (CID 58391593) is 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid.
What is the SMILES notation for 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid?
The canonical SMILES for 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid is CC(C)C1CC(C(=O)CC(C)(C)C)CC(C(=O)O)CC(CC(C)(C)C)C(=O)OCCOC(=O)C(CC(C)(C)C)CC(C(=O)OC(C)(C)C)CC(C(=O)O)CC(C(C)(C)C)C(=O)OCCOC1=O.
What is the InChIKey of 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid?
The InChIKey is WQAIALFZKBNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88O15/c1-31(2)38-26-32(40(53)30-50(9,10)11)22-33(41(54)55)24-36(28-48(3,4)5)43(58)63-18-19-64-44(59)37(29-49(6,7)8)25-35(45(60)67-52(15,16)17)23-34(42(56)57)27-39(51(12,13)14)47(62)66-21-20-65-46(38)61/h31-39H,18-30H2,1-17H3,(H,54,55)(H,56,57).
What are the key properties of 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid?
6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid has a molecular weight of 953.26 g/mol, XLogP of 9.53, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-23-(3,3-dimethylbutanoyl)-12,19-bis(2,2-dimethylpropyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-5,13,18,26-tetraoxo-25-propan-2-yl-1,4,14,17-tetraoxacyclohexacosane-8,21-dicarboxylic acid is sourced from PubChem (CID 58391593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).