2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium

C31H54FN4O3+ — CID 176601725

About 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium

2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium (PubChem CID 176601725) has the molecular formula C31H54FN4O3+ and a molecular weight of 549.80 g/mol. Its IUPAC name is 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium
• PubChem CID: 176601725
• Molecular Formula: C31H54FN4O3+
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.42
• IUPAC Name: 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium
• SMILES: C/C(=N\OC(=O)N(CCF)CCNCC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H54FN4O3/c1-22(34-39-29(38)35(18-15-32)19-16-33-17-20-36(4,5)6)26-9-10-27-25-8-7-23-21-24(37)11-13-30(23,2)28(25)12-14-31(26,27)3/h7,24-28,33,37H,8-21H2,1-6H3/q+1/b34-22+/t24-,25-,26+,27-,28-,30-,31+/m0/s1
• InChIKey: CRRKMIQYWHQHRW-NHUKYINPSA-N
• XLogP: 5.01
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium (CID 176601725) is 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium is C/C(=N\OC(=O)N(CCF)CCNCC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium?

The InChIKey is CRRKMIQYWHQHRW-NHUKYINPSA-N. The full InChI is InChI=1S/C31H54FN4O3/c1-22(34-39-29(38)35(18-15-32)19-16-33-17-20-36(4,5)6)26-9-10-27-25-8-7-23-21-24(37)11-13-30(23,2)28(25)12-14-31(26,27)3/h7,24-28,33,37H,8-21H2,1-6H3/q+1/b34-22+/t24-,25-,26+,27-,28-,30-,31+/m0/s1.

What are the key properties of 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium?

2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium has a molecular weight of 549.80 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium is sourced from PubChem (CID 176601725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).