4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C55H83NO5 — CID 58111119

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 58111119) has the molecular formula C55H83NO5 and a molecular weight of 838.27 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 58111119
• Molecular Formula: C55H83NO5
• Molecular Weight: 838.27 g/mol
• Exact Mass: 837.63
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)C[C@@H]3CCC(CN4CCC(Cc5ccccc5)CC4)C3)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/C55H83NO5/c1-36(2)41-19-26-55(45(57)33-39-15-16-40(32-39)35-56-29-22-38(23-30-56)31-37-13-11-10-12-14-37)28-27-53(8)42(48(41)55)17-18-44-52(7)24-21-46(61-47(58)34-50(3,4)49(59)60)51(5,6)43(52)20-25-54(44,53)9/h10-14,38-44,46,48H,1,15-35H2,2-9H3,(H,59,60)/t39-,40?,41+,42-,43+,44-,46+,48-,52+,53-,54-,55-/m1/s1
• InChIKey: XUQMEKKSHNIJNN-JIVOXCRQSA-N
• XLogP: 12.39
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.27
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 58111119) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)C[C@@H]3CCC(CN4CCC(Cc5ccccc5)CC4)C3)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 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is XUQMEKKSHNIJNN-JIVOXCRQSA-N. The full InChI is InChI=1S/C55H83NO5/c1-36(2)41-19-26-55(45(57)33-39-15-16-40(32-39)35-56-29-22-38(23-30-56)31-37-13-11-10-12-14-37)28-27-53(8)42(48(41)55)17-18-44-52(7)24-21-46(61-47(58)34-50(3,4)49(59)60)51(5,6)43(52)20-25-54(44,53)9/h10-14,38-44,46,48H,1,15-35H2,2-9H3,(H,59,60)/t39-,40?,41+,42-,43+,44-,46+,48-,52+,53-,54-,55-/m1/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 838.27 g/mol, XLogP of 12.39, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1R)-3-[(4-benzylpiperidin-1-yl)methyl]cyclopentyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 58111119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).