2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid

C42H54N2O5S — CID 71593484

About 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 71593484) has the molecular formula C42H54N2O5S and a molecular weight of 698.97 g/mol. Its IUPAC name is 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 71593484
• Molecular Formula: C42H54N2O5S
• Molecular Weight: 698.97 g/mol
• Exact Mass: 698.38
• IUPAC Name: 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3nc(C(=O)O)c(C)s3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H54N2O5S/c1-23(2)27-15-20-42(36(49)44-37-43-33(35(47)48)24(3)50-37)22-21-40(7)29(32(27)42)13-14-31-39(6)18-16-28(25-9-11-26(12-10-25)34(45)46)38(4,5)30(39)17-19-41(31,40)8/h9-12,16,27,29-32H,1,13-15,17-22H2,2-8H3,(H,45,46)(H,47,48)(H,43,44,49)/t27-,29+,30-,31+,32+,39-,40+,41+,42-/m0/s1
• InChIKey: ZTLKAKJRMUYOQJ-ZNXZYOFTSA-N
• XLogP: 10.14
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.97
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 71593484) is 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3nc(C(=O)O)c(C)s3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZTLKAKJRMUYOQJ-ZNXZYOFTSA-N. The full InChI is InChI=1S/C42H54N2O5S/c1-23(2)27-15-20-42(36(49)44-37-43-33(35(47)48)24(3)50-37)22-21-40(7)29(32(27)42)13-14-31-39(6)18-16-28(25-9-11-26(12-10-25)34(45)46)38(4,5)30(39)17-19-41(31,40)8/h9-12,16,27,29-32H,1,13-15,17-22H2,2-8H3,(H,45,46)(H,47,48)(H,43,44,49)/t27-,29+,30-,31+,32+,39-,40+,41+,42-/m0/s1.

What are the key properties of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?

2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 698.97 g/mol, XLogP of 10.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 71593484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).