4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid

C50H72N4O3S — CID 175351777

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 175351777) has the molecular formula C50H72N4O3S and a molecular weight of 809.22 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-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-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 175351777
• Molecular Formula: C50H72N4O3S
• Molecular Weight: 809.22 g/mol
• Exact Mass: 808.53
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCSCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC(C)C(COc7cccc(C#N)n7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C50H72N4O3S/c1-33(2)37-15-21-50(52-24-25-54-26-28-58-29-27-54)23-22-47(7)39(43(37)50)12-13-41-46(6)18-16-38(45(4,5)40(46)17-19-48(41,47)8)35-14-20-49(44(55)56,34(3)30-35)32-57-42-11-9-10-36(31-51)53-42/h9-11,16,30,34,37,39-41,43,52H,1,12-15,17-29,32H2,2-8H3,(H,55,56)/t34?,37-,39+,40-,41+,43+,46-,47+,48+,49?,50-/m0/s1
• InChIKey: IIYQQFVPTMMPOA-AWEFUPQCSA-N
• XLogP: 10.34
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.22
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-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-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid (CID 175351777) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-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-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-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-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCCN3CCSCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC(C)C(COc7cccc(C#N)n7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is IIYQQFVPTMMPOA-AWEFUPQCSA-N. The full InChI is InChI=1S/C50H72N4O3S/c1-33(2)37-15-21-50(52-24-25-54-26-28-58-29-27-54)23-22-47(7)39(43(37)50)12-13-41-46(6)18-16-38(45(4,5)40(46)17-19-48(41,47)8)35-14-20-49(44(55)56,34(3)30-35)32-57-42-11-9-10-36(31-51)53-42/h9-11,16,30,34,37,39-41,43,52H,1,12-15,17-29,32H2,2-8H3,(H,55,56)/t34?,37-,39+,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-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 809.22 g/mol, XLogP of 10.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(6-cyano-2-pyridinyl)oxymethyl]-2-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 175351777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).