benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

C45H61FO3 — CID 155028778

About benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 155028778) has the molecular formula C45H61FO3 and a molecular weight of 668.98 g/mol. Its IUPAC name is benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 155028778
• Molecular Formula: C45H61FO3
• Molecular Weight: 668.98 g/mol
• Exact Mass: 668.46
• IUPAC Name: benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)C1CC[C@]2(C=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C45H61FO3/c1-30(2)33-17-24-45(29-47)26-25-42(6)35(38(33)45)13-14-37-41(5)20-18-34(40(3,4)36(41)19-21-43(37,42)7)32-15-22-44(28-46,23-16-32)39(48)49-27-31-11-9-8-10-12-31/h8-12,15,18,29,33,35-38H,1,13-14,16-17,19-28H2,2-7H3/t33?,35-,36?,37?,38?,41+,42-,43-,44-,45-/m1/s1
• InChIKey: NNSQQIFIZUDDAX-XBHOBVSZSA-N
• XLogP: 11.19
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.98
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (CID 155028778) is benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is C=C(C)C1CC[C@]2(C=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The InChIKey is NNSQQIFIZUDDAX-XBHOBVSZSA-N. The full InChI is InChI=1S/C45H61FO3/c1-30(2)33-17-24-45(29-47)26-25-42(6)35(38(33)45)13-14-37-41(5)20-18-34(40(3,4)36(41)19-21-43(37,42)7)32-15-22-44(28-46,23-16-32)39(48)49-27-31-11-9-8-10-12-31/h8-12,15,18,29,33,35-38H,1,13-14,16-17,19-28H2,2-7H3/t33?,35-,36?,37?,38?,41+,42-,43-,44-,45-/m1/s1.

What are the key properties of benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 668.98 g/mol, XLogP of 11.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155028778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).