4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C41H54N2O3 — CID 118297518

IUPAC4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CCC[C@]5(C(=O)NCCc5ccccn5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C41H54N2O3/c1-37(2)30(27-11-13-28(14-12-27)35(44)45)17-21-38(3)33(37)18-22-40(5)34(38)16-15-31-32-10-8-20-41(32,24-23-39(31,40)4)36(46)43-26-19-29-9-6-7-25-42-29/h6-7,9,11-14,17,25,31-34H,8,10,15-16,18-24,26H2,1-5H3,(H,43,46)(H,44,45)/t31-,32-,33+,34-,38+,39-,40-,41+/m1/s1
InChIKeyMLPQPWMUVWCYLF-PSXHQWCLSA-N
MW622.89 g/mol
LogP8.99
Rot. Bonds6

About 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 118297518) has the molecular formula C41H54N2O3 and a molecular weight of 622.89 g/mol. Its IUPAC name is 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID118297518
Molecular FormulaC41H54N2O3
Molecular Weight622.89 g/mol
Exact Mass622.41
IUPAC Name4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CCC[C@]5(C(=O)NCCc5ccccn5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C41H54N2O3/c1-37(2)30(27-11-13-28(14-12-27)35(44)45)17-21-38(3)33(37)18-22-40(5)34(38)16-15-31-32-10-8-20-41(32,24-23-39(31,40)4)36(46)43-26-19-29-9-6-7-25-42-29/h6-7,9,11-14,17,25,31-34H,8,10,15-16,18-24,26H2,1-5H3,(H,43,46)(H,44,45)/t31-,32-,33+,34-,38+,39-,40-,41+/m1/s1
InChIKeyMLPQPWMUVWCYLF-PSXHQWCLSA-N
XLogP8.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 163528796
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-pyridin-2-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71596749
(5aR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 131967954
4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene
CID 145082091
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(3-acetamidopropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67779897
4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123607624
4-[(5aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 130344508
4-[3a-[2-[carboxymethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77353300
(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-1-cyclopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90327456
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-amino-2-oxoethyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54765136
1-[3-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54763947
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67953634

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 118297518) is 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CCC[C@]5(C(=O)NCCc5ccccn5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is MLPQPWMUVWCYLF-PSXHQWCLSA-N. The full InChI is InChI=1S/C41H54N2O3/c1-37(2)30(27-11-13-28(14-12-27)35(44)45)17-21-38(3)33(37)18-22-40(5)34(38)16-15-31-32-10-8-20-41(32,24-23-39(31,40)4)36(46)43-26-19-29-9-6-7-25-42-29/h6-7,9,11-14,17,25,31-34H,8,10,15-16,18-24,26H2,1-5H3,(H,43,46)(H,44,45)/t31-,32-,33+,34-,38+,39-,40-,41+/m1/s1.
What are the key properties of 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 622.89 g/mol, XLogP of 8.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 118297518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).