4-[5a-ethyl-5b,8,8,11a-tetramethyl-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

C42H56N2O3S — CID 123446601

IUPAC4-[5a-ethyl-5b,8,8,11a-tetramethyl-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(CC)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H56N2O3S/c1-9-42-23-22-41(36(47)44-37-43-24-26(4)48-37)21-16-29(25(2)3)34(41)31(42)14-15-33-39(7)19-17-30(27-10-12-28(13-11-27)35(45)46)38(5,6)32(39)18-20-40(33,42)8/h10-13,17,24,29,31-34H,2,9,14-16,18-23H2,1,3-8H3,(H,45,46)(H,43,44,47)
InChIKeyFTRCZWNDYSIRAN-UHFFFAOYSA-N
MW668.99 g/mol
LogP10.83
Rot. Bonds6

About 4-[5a-ethyl-5b,8,8,11a-tetramethyl-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-ethyl-5b,8,8,11a-tetramethyl-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 123446601) has the molecular formula C42H56N2O3S and a molecular weight of 668.99 g/mol. Its IUPAC name is 4-[5a-ethyl-5b,8,8,11a-tetramethyl-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-ethyl-5b,8,8,11a-tetramethyl-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 CID123446601
Molecular FormulaC42H56N2O3S
Molecular Weight668.99 g/mol
Exact Mass668.40
IUPAC Name4-[5a-ethyl-5b,8,8,11a-tetramethyl-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(CC)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H56N2O3S/c1-9-42-23-22-41(36(47)44-37-43-24-26(4)48-37)21-16-29(25(2)3)34(41)31(42)14-15-33-39(7)19-17-30(27-10-12-28(13-11-27)35(45)46)38(5,6)32(39)18-20-40(33,42)8/h10-13,17,24,29,31-34H,2,9,14-16,18-23H2,1,3-8H3,(H,45,46)(H,43,44,47)
InChIKeyFTRCZWNDYSIRAN-UHFFFAOYSA-N
XLogP10.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5a-ethyl-5b,8,8,11a-tetramethyl-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-ethyl-5b,8,8,11a-tetramethyl-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-ethyl-5b,8,8,11a-tetramethyl-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 123446601) is 4-[5a-ethyl-5b,8,8,11a-tetramethyl-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-ethyl-5b,8,8,11a-tetramethyl-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-ethyl-5b,8,8,11a-tetramethyl-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(CC)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[5a-ethyl-5b,8,8,11a-tetramethyl-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 FTRCZWNDYSIRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O3S/c1-9-42-23-22-41(36(47)44-37-43-24-26(4)48-37)21-16-29(25(2)3)34(41)31(42)14-15-33-39(7)19-17-30(27-10-12-28(13-11-27)35(45)46)38(5,6)32(39)18-20-40(33,42)8/h10-13,17,24,29,31-34H,2,9,14-16,18-23H2,1,3-8H3,(H,45,46)(H,43,44,47).
What are the key properties of 4-[5a-ethyl-5b,8,8,11a-tetramethyl-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-ethyl-5b,8,8,11a-tetramethyl-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 668.99 g/mol, XLogP of 10.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5a-ethyl-5b,8,8,11a-tetramethyl-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 123446601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).