1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C45H68N2O4 — CID 123990322

About 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 123990322) has the molecular formula C45H68N2O4 and a molecular weight of 701.05 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 123990322
• Molecular Formula: C45H68N2O4
• Molecular Weight: 701.05 g/mol
• Exact Mass: 700.52
• IUPAC Name: 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(CNCCN(C)C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C45H68N2O4/c1-29(28-46-26-27-47(10)11)32-18-23-45(39(49)50)25-24-43(8)34(37(32)45)16-17-36-42(7)21-19-33(41(5,6)35(42)20-22-44(36,43)9)30-12-14-31(15-13-30)38(48)51-40(2,3)4/h12-15,19,32,34-37,46H,1,16-18,20-28H2,2-11H3,(H,49,50)
• InChIKey: FKQLLIVUMWAOCN-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.05
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 123990322) is 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(CNCCN(C)C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is FKQLLIVUMWAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N2O4/c1-29(28-46-26-27-47(10)11)32-18-23-45(39(49)50)25-24-43(8)34(37(32)45)16-17-36-42(7)21-19-33(41(5,6)35(42)20-22-44(36,43)9)30-12-14-31(15-13-30)38(48)51-40(2,3)4/h12-15,19,32,34-37,46H,1,16-18,20-28H2,2-11H3,(H,49,50).

What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 701.05 g/mol, XLogP of 9.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 123990322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).