4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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

C54H81N3O4 — CID 155925652

About 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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 155925652) has the molecular formula C54H81N3O4 and a molecular weight of 836.26 g/mol. Its IUPAC name is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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: 155925652
• Molecular Formula: C54H81N3O4
• Molecular Weight: 836.26 g/mol
• Exact Mass: 835.62
• IUPAC Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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(CCNCCN3CCN(Cc4ccc5ccccc5c4)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/C54H81N3O4/c1-37(2)41-18-23-54(26-27-55-28-29-56-30-32-57(33-31-56)36-38-14-15-39-12-10-11-13-40(39)34-38)25-24-52(8)42(47(41)54)16-17-44-51(7)21-20-45(61-46(58)35-49(3,4)48(59)60)50(5,6)43(51)19-22-53(44,52)9/h10-15,34,41-45,47,55H,1,16-33,35-36H2,2-9H3,(H,59,60)/t41-,42+,43-,44+,45-,47+,51-,52+,53+,54+/m0/s1
• InChIKey: IXPMEZLDSHLIGE-SFYHTADVSA-N
• XLogP: 11.01
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.26
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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 155925652) is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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(CCNCCN3CCN(Cc4ccc5ccccc5c4)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 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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 IXPMEZLDSHLIGE-SFYHTADVSA-N. The full InChI is InChI=1S/C54H81N3O4/c1-37(2)41-18-23-54(26-27-55-28-29-56-30-32-57(33-31-56)36-38-14-15-39-12-10-11-13-40(39)34-38)25-24-52(8)42(47(41)54)16-17-44-51(7)21-20-45(61-46(58)35-49(3,4)48(59)60)50(5,6)43(51)19-22-53(44,52)9/h10-15,34,41-45,47,55H,1,16-33,35-36H2,2-9H3,(H,59,60)/t41-,42+,43-,44+,45-,47+,51-,52+,53+,54+/m0/s1.

What are the key properties of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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 836.26 g/mol, XLogP of 11.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]ethylamino]ethyl]-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 155925652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).