4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid

C44H68N2O2 — CID 123511945

About 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid

4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid (PubChem CID 123511945) has the molecular formula C44H68N2O2 and a molecular weight of 657.04 g/mol. Its IUPAC name is 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid
• PubChem CID: 123511945
• Molecular Formula: C44H68N2O2
• Molecular Weight: 657.04 g/mol
• Exact Mass: 656.53
• IUPAC Name: 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)C1CCC2(CNCCN(CC)CCC)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H68N2O2/c1-10-27-46(11-2)28-26-45-29-44-23-18-33(30(3)4)38(44)35-16-17-37-41(7)21-19-34(31-12-14-32(15-13-31)39(47)48)40(5,6)36(41)20-22-43(37,9)42(35,8)24-25-44/h12-15,19,33,35-38,45H,3,10-11,16-18,20-29H2,1-2,4-9H3,(H,47,48)
• InChIKey: CFSIDFONQGZWEX-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.04
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid (CID 123511945) is 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid is C=C(C)C1CCC2(CNCCN(CC)CCC)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid?

The InChIKey is CFSIDFONQGZWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O2/c1-10-27-46(11-2)28-26-45-29-44-23-18-33(30(3)4)38(44)35-16-17-37-41(7)21-19-34(31-12-14-32(15-13-31)39(47)48)40(5,6)36(41)20-22-43(37,9)42(35,8)24-25-44/h12-15,19,33,35-38,45H,3,10-11,16-18,20-29H2,1-2,4-9H3,(H,47,48).

What are the key properties of 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid?

4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid has a molecular weight of 657.04 g/mol, XLogP of 10.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-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]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 123511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).