[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid

C30H46F3N3O5 — CID 175921113

About [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid

[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 175921113) has the molecular formula C30H46F3N3O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 175921113
• Molecular Formula: C30H46F3N3O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.34
• IUPAC Name: [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid
• SMILES: CNCCN(C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H45N3O3.C2HF3O2/c1-18(2)31(16-15-29-6)26(33)34-30-19(3)23-9-10-24-22-8-7-20-17-21(32)11-13-27(20,4)25(22)12-14-28(23,24)5;3-2(4,5)1(6)7/h17-18,22-25,29H,7-16H2,1-6H3;(H,6,7)/b30-19+;/t22-,23+,24-,25-,27-,28+;/m0./s1
• InChIKey: FIVGETHDIXCOGS-LAYXRXGXSA-N
• XLogP: 6.21
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid (CID 175921113) is [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid is CNCCN(C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid?

The InChIKey is FIVGETHDIXCOGS-LAYXRXGXSA-N. The full InChI is InChI=1S/C28H45N3O3.C2HF3O2/c1-18(2)31(16-15-29-6)26(33)34-30-19(3)23-9-10-24-22-8-7-20-17-21(32)11-13-27(20,4)25(22)12-14-28(23,24)5;3-2(4,5)1(6)7/h17-18,22-25,29H,7-16H2,1-6H3;(H,6,7)/b30-19+;/t22-,23+,24-,25-,27-,28+;/m0./s1.

What are the key properties of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid?

[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 585.71 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175921113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).