1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid

C44H71NO8 — CID 143669146

About 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid

1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 143669146) has the molecular formula C44H71NO8 and a molecular weight of 742.05 g/mol. Its IUPAC name is 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid
• PubChem CID: 143669146
• Molecular Formula: C44H71NO8
• Molecular Weight: 742.05 g/mol
• Exact Mass: 741.52
• IUPAC Name: 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid
• SMILES: CC[C@@H]1CC[C@]2(CCOC(=O)CN3CCC(C(=O)O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H71NO8/c1-9-28-12-19-44(22-25-52-35(47)27-45-23-15-29(16-24-45)37(48)49)21-20-42(7)30(36(28)44)10-11-32-41(6)17-14-33(53-34(46)26-39(2,3)38(50)51)40(4,5)31(41)13-18-43(32,42)8/h28-33,36H,9-27H2,1-8H3,(H,48,49)(H,50,51)/t28-,30-,31+,32-,33+,36-,41+,42-,43-,44-/m1/s1
• InChIKey: JEDSQGMEVDGOAT-OQDYYBSISA-N
• XLogP: 8.62
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.05
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid (CID 143669146) is 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid is CC[C@@H]1CC[C@]2(CCOC(=O)CN3CCC(C(=O)O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid?

The InChIKey is JEDSQGMEVDGOAT-OQDYYBSISA-N. The full InChI is InChI=1S/C44H71NO8/c1-9-28-12-19-44(22-25-52-35(47)27-45-23-15-29(16-24-45)37(48)49)21-20-42(7)30(36(28)44)10-11-32-41(6)17-14-33(53-34(46)26-39(2,3)38(50)51)40(4,5)31(41)13-18-43(32,42)8/h28-33,36H,9-27H2,1-8H3,(H,48,49)(H,50,51)/t28-,30-,31+,32-,33+,36-,41+,42-,43-,44-/m1/s1.

What are the key properties of 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid?

1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 742.05 g/mol, XLogP of 8.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 143669146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).