4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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

C41H54N2O3S — CID 78125130

IUPAC4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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
SMILESC=C(C)C1CCC2(C(=O)Nc3ncc(C)s3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C41H54N2O3S/c1-24(2)28-15-20-41(35(46)43-36-42-23-25(3)47-36)22-21-39(7)30(33(28)41)13-14-32-38(6)18-16-29(26-9-11-27(12-10-26)34(44)45)37(4,5)31(38)17-19-40(32,39)8/h9-12,16,23,28,30-33H,1,13-15,17-22H2,2-8H3,(H,44,45)(H,42,43,46)
InChIKeyPATBAKZXMYHORB-UHFFFAOYSA-N
MW654.96 g/mol
LogP10.44
Rot. Bonds5

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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

4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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 (PubChem CID 78125130) has the molecular formula C41H54N2O3S and a molecular weight of 654.96 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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.

Molecular Properties

Compound Name4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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
PubChem CID78125130
Molecular FormulaC41H54N2O3S
Molecular Weight654.96 g/mol
Exact Mass654.39
IUPAC Name4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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
SMILESC=C(C)C1CCC2(C(=O)Nc3ncc(C)s3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C41H54N2O3S/c1-24(2)28-15-20-41(35(46)43-36-42-23-25(3)47-36)22-21-39(7)30(33(28)41)13-14-32-38(6)18-16-29(26-9-11-27(12-10-26)34(44)45)37(4,5)31(38)17-19-40(32,39)8/h9-12,16,23,28,30-33H,1,13-15,17-22H2,2-8H3,(H,44,45)(H,42,43,46)
InChIKeyPATBAKZXMYHORB-UHFFFAOYSA-N
XLogP10.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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 with MolForge

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Related Compounds

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-(thiazol-2-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764103
17,17-Difluoro-15beta-{3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl}estra-1(10),2,4-triene-3-carboxylic acid
CID 59822064
17,17-Difluoro-15beta-{3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl}estra-1(10),2,4-triene-3-carboxylic acid methyl ester
CID 86623681
2-[(13S,15R)-4-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 90468474
2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 146464717
2-fluoro-2-[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 146464718
2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-5-methyl-thiazole-4-carboxylic acid
CID 71593484
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[(5-methylthiazol-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71593485
2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]thiazole-5-carboxylic acid
CID 71593548
4-[2-[(1-Methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid
CID 168925345
2-[(13S,15R)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetate
CID 90468472
2-[(13S)-2-fluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 90468473

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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?
The IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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 78125130) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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.
What is the SMILES notation for 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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?
The canonical SMILES for 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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 is C=C(C)C1CCC2(C(=O)Nc3ncc(C)s3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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?
The InChIKey is PATBAKZXMYHORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O3S/c1-24(2)28-15-20-41(35(46)43-36-42-23-25(3)47-36)22-21-39(7)30(33(28)41)13-14-32-38(6)18-16-29(26-9-11-27(12-10-26)34(44)45)37(4,5)31(38)17-19-40(32,39)8/h9-12,16,23,28,30-33H,1,13-15,17-22H2,2-8H3,(H,44,45)(H,42,43,46).
What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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?
4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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 has a molecular weight of 654.96 g/mol, XLogP of 10.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-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 is sourced from PubChem (CID 78125130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).