diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate

C57H83FN2O6 — CID 118435779

About diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate

diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate (PubChem CID 118435779) has the molecular formula C57H83FN2O6 and a molecular weight of 911.30 g/mol. Its IUPAC name is diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate
• PubChem CID: 118435779
• Molecular Formula: C57H83FN2O6
• Molecular Weight: 911.30 g/mol
• Exact Mass: 910.62
• IUPAC Name: diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(C(=O)OCC)(C(=O)OCC)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C57H83FN2O6/c1-10-64-49(62)56(50(63)65-11-2)31-34-60(35-32-56)36-33-59-57-28-21-42(39(3)4)47(57)44-17-18-46-52(7)24-22-43(51(5,6)45(52)23-25-54(46,9)53(44,8)29-30-57)41-19-26-55(38-58,27-20-41)48(61)66-37-40-15-13-12-14-16-40/h12-16,19,22,42,44-47,59H,3,10-11,17-18,20-21,23-38H2,1-2,4-9H3/t42-,44+,45-,46+,47+,52-,53+,54+,55?,57-/m0/s1
• InChIKey: AYCGPJBCROBPRS-NXUHCSNUSA-N
• XLogP: 11.54
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.30
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate?

The IUPAC name of diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate (CID 118435779) is diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate.

What is the SMILES notation for diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate?

The canonical SMILES for diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate is C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(C(=O)OCC)(C(=O)OCC)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate?

The InChIKey is AYCGPJBCROBPRS-NXUHCSNUSA-N. The full InChI is InChI=1S/C57H83FN2O6/c1-10-64-49(62)56(50(63)65-11-2)31-34-60(35-32-56)36-33-59-57-28-21-42(39(3)4)47(57)44-17-18-46-52(7)24-22-43(51(5,6)45(52)23-25-54(46,9)53(44,8)29-30-57)41-19-26-55(38-58,27-20-41)48(61)66-37-40-15-13-12-14-16-40/h12-16,19,22,42,44-47,59H,3,10-11,17-18,20-21,23-38H2,1-2,4-9H3/t42-,44+,45-,46+,47+,52-,53+,54+,55?,57-/m0/s1.

What are the key properties of diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate?

diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate has a molecular weight of 911.30 g/mol, XLogP of 11.54, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-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-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate is sourced from PubChem (CID 118435779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).