N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine

C28H43N3O2 — CID 159059214

About N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine

N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine (PubChem CID 159059214) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
• PubChem CID: 159059214
• Molecular Formula: C28H43N3O2
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.34
• IUPAC Name: N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
• SMILES: C[C@H]1CCC2C3CCC4=CC(=NOCCc5ncc(CN(C)C)o5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H43N3O2/c1-19-6-9-24-23-8-7-20-16-21(10-13-28(20,3)25(23)11-14-27(19,24)2)30-32-15-12-26-29-17-22(33-26)18-31(4)5/h16-17,19,23-25H,6-15,18H2,1-5H3/t19-,23?,24?,25?,27+,28-/m0/s1
• InChIKey: JYGBVJGNHVYJCX-CFHZPTRMSA-N
• XLogP: 6.25
• TPSA: 50.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?

The IUPAC name of N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine (CID 159059214) is N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine.

What is the SMILES notation for N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?

The canonical SMILES for N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine is C[C@H]1CCC2C3CCC4=CC(=NOCCc5ncc(CN(C)C)o5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?

The InChIKey is JYGBVJGNHVYJCX-CFHZPTRMSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-19-6-9-24-23-8-7-20-16-21(10-13-28(20,3)25(23)11-14-27(19,24)2)30-32-15-12-26-29-17-22(33-26)18-31(4)5/h16-17,19,23-25H,6-15,18H2,1-5H3/t19-,23?,24?,25?,27+,28-/m0/s1.

What are the key properties of N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?

N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine has a molecular weight of 453.67 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine is sourced from PubChem (CID 159059214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).