4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid

C38H59NO3 — CID 123215402

About 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid

4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid (PubChem CID 123215402) has the molecular formula C38H59NO3 and a molecular weight of 577.89 g/mol. Its IUPAC name is 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 123215402
• Molecular Formula: C38H59NO3
• Molecular Weight: 577.89 g/mol
• Exact Mass: 577.45
• IUPAC Name: 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)C1CCC2(NCCO)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C38H59NO3/c1-24(2)27-14-19-38(39-22-23-40)21-20-36(6)29(32(27)38)12-13-31-35(5)17-15-28(25-8-10-26(11-9-25)33(41)42)34(3,4)30(35)16-18-37(31,36)7/h8,15,26-27,29-32,39-40H,1,9-14,16-23H2,2-7H3,(H,41,42)
• InChIKey: KCGQBBCQHOIWPO-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.89
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid (CID 123215402) is 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid is C=C(C)C1CCC2(NCCO)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is KCGQBBCQHOIWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO3/c1-24(2)27-14-19-38(39-22-23-40)21-20-36(6)29(32(27)38)12-13-31-35(5)17-15-28(25-8-10-26(11-9-25)33(41)42)34(3,4)30(35)16-18-37(31,36)7/h8,15,26-27,29-32,39-40H,1,9-14,16-23H2,2-7H3,(H,41,42).

What are the key properties of 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid?

4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 577.89 g/mol, XLogP of 8.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-(2-hydroxyethylamino)-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]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 123215402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).