4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C50H75N3O3S — CID 166697553

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166697553) has the molecular formula C50H75N3O3S and a molecular weight of 798.23 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 166697553
• Molecular Formula: C50H75N3O3S
• Molecular Weight: 798.23 g/mol
• Exact Mass: 797.55
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)c1cc(OCC2(C(=O)O)CC=C(C3=CC[C@]4(C)[C@H]5CC[C@@H]6[C@H]7[C@H](C(=C)C)CC[C@]7(NCCN7CCCCC7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)CC2)ns1
• InChI: InChI=1S/C50H75N3O3S/c1-33(2)36-17-24-50(51-27-30-53-28-11-10-12-29-53)26-25-47(8)38(43(36)50)13-14-41-46(7)20-18-37(45(5,6)40(46)19-21-48(41,47)9)35-15-22-49(23-16-35,44(54)55)32-56-42-31-39(34(3)4)57-52-42/h15,18,31,36,38,40-41,43,51H,1,3,10-14,16-17,19-30,32H2,2,4-9H3,(H,54,55)/t36-,38+,40-,41+,43+,46-,47+,48+,49?,50-/m0/s1
• InChIKey: SFYPAJKJFMZALH-XSPKZRPMSA-N
• XLogP: 11.76
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.23
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 166697553) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)c1cc(OCC2(C(=O)O)CC=C(C3=CC[C@]4(C)[C@H]5CC[C@@H]6[C@H]7[C@H](C(=C)C)CC[C@]7(NCCN7CCCCC7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)CC2)ns1.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is SFYPAJKJFMZALH-XSPKZRPMSA-N. The full InChI is InChI=1S/C50H75N3O3S/c1-33(2)36-17-24-50(51-27-30-53-28-11-10-12-29-53)26-25-47(8)38(43(36)50)13-14-41-46(7)20-18-37(45(5,6)40(46)19-21-48(41,47)9)35-15-22-49(23-16-35,44(54)55)32-56-42-31-39(34(3)4)57-52-42/h15,18,31,36,38,40-41,43,51H,1,3,10-14,16-17,19-30,32H2,2,4-9H3,(H,54,55)/t36-,38+,40-,41+,43+,46-,47+,48+,49?,50-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 798.23 g/mol, XLogP of 11.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylamino)-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]-1-[(5-prop-1-en-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166697553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).