10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid

C33H46N2O5 — CID 154678076

IUPAC10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
SMILESCCOC(=O)c1cnn(C2CCC3(C)C(CCC4(C)C5CCC6(C)CCC(C(=O)O)CC6C5=CC(=O)C43)C2C)c1
InChIInChI=1S/C33H46N2O5/c1-6-40-30(39)21-17-34-35(18-21)26-10-14-32(4)23(19(26)2)9-13-33(5)24-8-12-31(3)11-7-20(29(37)38)15-25(31)22(24)16-27(36)28(32)33/h16-20,23-26,28H,6-15H2,1-5H3,(H,37,38)
InChIKeyYUAQPJVJYCWKPZ-UHFFFAOYSA-N
MW550.74 g/mol
LogP6.50
Rot. Bonds4

About 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid

10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid (PubChem CID 154678076) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
PubChem CID154678076
Molecular FormulaC33H46N2O5
Molecular Weight550.74 g/mol
Exact Mass550.34
IUPAC Name10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
SMILESCCOC(=O)c1cnn(C2CCC3(C)C(CCC4(C)C5CCC6(C)CCC(C(=O)O)CC6C5=CC(=O)C43)C2C)c1
InChIInChI=1S/C33H46N2O5/c1-6-40-30(39)21-17-34-35(18-21)26-10-14-32(4)23(19(26)2)9-13-33(5)24-8-12-31(3)11-7-20(29(37)38)15-25(31)22(24)16-27(36)28(32)33/h16-20,23-26,28H,6-15H2,1-5H3,(H,37,38)
InChIKeyYUAQPJVJYCWKPZ-UHFFFAOYSA-N
XLogP6.50
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The IUPAC name of 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid (CID 154678076) is 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid.
What is the SMILES notation for 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The canonical SMILES for 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid is CCOC(=O)c1cnn(C2CCC3(C)C(CCC4(C)C5CCC6(C)CCC(C(=O)O)CC6C5=CC(=O)C43)C2C)c1.
What is the InChIKey of 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The InChIKey is YUAQPJVJYCWKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O5/c1-6-40-30(39)21-17-34-35(18-21)26-10-14-32(4)23(19(26)2)9-13-33(5)24-8-12-31(3)11-7-20(29(37)38)15-25(31)22(24)16-27(36)28(32)33/h16-20,23-26,28H,6-15H2,1-5H3,(H,37,38).
What are the key properties of 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid has a molecular weight of 550.74 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid is sourced from PubChem (CID 154678076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).