1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid

C26H39N3O4 — CID 166762945

IUPAC1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3C[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(=O)O)nn4)CC[C@@H]32)C1
InChIInChI=1S/C26H39N3O4/c1-24(33)10-11-25(2)17-8-9-26(3)19(16(12-17)4-5-18(25)13-24)6-7-20(26)22(30)15-29-14-21(23(31)32)27-28-29/h14,16-20,33H,4-13,15H2,1-3H3,(H,31,32)/t16-,17+,18-,19+,20-,24-,25-,26+/m1/s1
InChIKeyYSTPESIYRKCXSH-BQPOVOKQSA-N
MW457.62 g/mol
LogP4.35
Rot. Bonds4

About 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 166762945) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID166762945
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3C[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(=O)O)nn4)CC[C@@H]32)C1
InChIInChI=1S/C26H39N3O4/c1-24(33)10-11-25(2)17-8-9-26(3)19(16(12-17)4-5-18(25)13-24)6-7-20(26)22(30)15-29-14-21(23(31)32)27-28-29/h14,16-20,33H,4-13,15H2,1-3H3,(H,31,32)/t16-,17+,18-,19+,20-,24-,25-,26+/m1/s1
InChIKeyYSTPESIYRKCXSH-BQPOVOKQSA-N
XLogP4.35
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 121291942
2-(4-acetyltriazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130354357
1-[1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazol-4-yl]butan-1-one
CID 130354441
2-[4-(aminomethyl)pyrazol-1-yl]-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130358651
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 163609244
1-[(3R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-2-ylethanone
CID 166762947
1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 130354412
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 121291926
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 162115345
2-(5-chloro-4,5-dihydroindazol-2-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163631420
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid (CID 166762945) is 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid is C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3C[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(=O)O)nn4)CC[C@@H]32)C1.
What is the InChIKey of 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is YSTPESIYRKCXSH-BQPOVOKQSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-24(33)10-11-25(2)17-8-9-26(3)19(16(12-17)4-5-18(25)13-24)6-7-20(26)22(30)15-29-14-21(23(31)32)27-28-29/h14,16-20,33H,4-13,15H2,1-3H3,(H,31,32)/t16-,17+,18-,19+,20-,24-,25-,26+/m1/s1.
What are the key properties of 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 457.62 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2R,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 166762945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).