[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate

C35H54N2O4 — CID 46906213

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate (PubChem CID 46906213) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate
• PubChem CID: 46906213
• Molecular Formula: C35H54N2O4
• Molecular Weight: 566.83 g/mol
• Exact Mass: 566.41
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate
• SMILES: Cc1nccn1C(=O)OC[C@]12CCC([C@@H](C)C=O)C1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C35H54N2O4/c1-22(20-38)24-10-15-35(21-41-30(40)37-19-18-36-23(37)2)17-16-33(6)25(29(24)35)8-9-27-32(5)13-12-28(39)31(3,4)26(32)11-14-34(27,33)7/h18-20,22,24-29,39H,8-17,21H2,1-7H3/t22-,24?,25+,26-,27+,28-,29?,32-,33+,34+,35+/m0/s1
• InChIKey: INUXEJAXAUKAGZ-HNAJMFEHSA-N
• XLogP: 7.45
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.83
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate (CID 46906213) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate is Cc1nccn1C(=O)OC[C@]12CCC([C@@H](C)C=O)C1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate?

The InChIKey is INUXEJAXAUKAGZ-HNAJMFEHSA-N. The full InChI is InChI=1S/C35H54N2O4/c1-22(20-38)24-10-15-35(21-41-30(40)37-19-18-36-23(37)2)17-16-33(6)25(29(24)35)8-9-27-32(5)13-12-28(39)31(3,4)26(32)11-14-34(27,33)7/h18-20,22,24-29,39H,8-17,21H2,1-7H3/t22-,24?,25+,26-,27+,28-,29?,32-,33+,34+,35+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate has a molecular weight of 566.83 g/mol, XLogP of 7.45, 4 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)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate is sourced from PubChem (CID 46906213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).