4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C43H64N2O2S — CID 78126598

About 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 78126598) has the molecular formula C43H64N2O2S and a molecular weight of 673.06 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 78126598
• Molecular Formula: C43H64N2O2S
• Molecular Weight: 673.06 g/mol
• Exact Mass: 672.47
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)C1CCC2(CNCCN3CCSCC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H64N2O2S/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-48-27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)
• InChIKey: XGTGONYUKTWRGG-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.06
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 78126598) is 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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(CNCCN3CCSCC3)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-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is XGTGONYUKTWRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O2S/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-48-27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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 673.06 g/mol, XLogP of 9.67, 8 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-1-prop-1-en-2-yl-3a-[(2-thiomorpholin-4-ylethylamino)methyl]-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 78126598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).