(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C36H54N2O5 — CID 46906218

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 46906218) has the molecular formula C36H54N2O5 and a molecular weight of 594.84 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 46906218
• Molecular Formula: C36H54N2O5
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.40
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(COC)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H54N2O5/c1-22(21-42-8)24-11-16-36(30(39)40)18-17-34(6)25(29(24)36)9-10-27-33(5)14-13-28(43-31(41)38-20-19-37-23(38)2)32(3,4)26(33)12-15-35(27,34)7/h19-20,24-29H,1,9-18,21H2,2-8H3,(H,39,40)/t24-,25+,26-,27+,28-,29+,33-,34+,35+,36-/m0/s1
• InChIKey: NUFTYPMSQZCGSK-KTQFYHDFSA-N
• XLogP: 7.91
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 46906218) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(COC)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is NUFTYPMSQZCGSK-KTQFYHDFSA-N. The full InChI is InChI=1S/C36H54N2O5/c1-22(21-42-8)24-11-16-36(30(39)40)18-17-34(6)25(29(24)36)9-10-27-33(5)14-13-28(43-31(41)38-20-19-37-23(38)2)32(3,4)26(33)12-15-35(27,34)7/h19-20,24-29H,1,9-18,21H2,2-8H3,(H,39,40)/t24-,25+,26-,27+,28-,29+,33-,34+,35+,36-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 594.84 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-(2-methylimidazole-1-carbonyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 46906218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).