1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid

C44H64N2O4 — CID 123275150

About 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid

1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid (PubChem CID 123275150) has the molecular formula C44H64N2O4 and a molecular weight of 685.01 g/mol. Its IUPAC name is 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 123275150
• Molecular Formula: C44H64N2O4
• Molecular Weight: 685.01 g/mol
• Exact Mass: 684.49
• IUPAC Name: 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid
• SMILES: C=C(C)C1CCC2(NCCN3CCC(C(=O)O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H64N2O4/c1-28(2)32-14-21-44(45-24-27-46-25-17-31(18-26-46)39(49)50)23-22-42(6)34(37(32)44)12-13-36-41(5)19-15-33(29-8-10-30(11-9-29)38(47)48)40(3,4)35(41)16-20-43(36,42)7/h8-11,15,31-32,34-37,45H,1,12-14,16-27H2,2-7H3,(H,47,48)(H,49,50)
• InChIKey: LRTRRJKIBZMTPL-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.01
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid (CID 123275150) is 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid is C=C(C)C1CCC2(NCCN3CCC(C(=O)O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid?

The InChIKey is LRTRRJKIBZMTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O4/c1-28(2)32-14-21-44(45-24-27-46-25-17-31(18-26-46)39(49)50)23-22-42(6)34(37(32)44)12-13-36-41(5)19-15-33(29-8-10-30(11-9-29)38(47)48)40(3,4)35(41)16-20-43(36,42)7/h8-11,15,31-32,34-37,45H,1,12-14,16-27H2,2-7H3,(H,47,48)(H,49,50).

What are the key properties of 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid?

1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid has a molecular weight of 685.01 g/mol, XLogP of 9.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[9-(4-carboxyphenyl)-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-3a-yl]amino]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123275150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).