(E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine

C23H35NO2Si — CID 20845867

About (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine

(E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine (PubChem CID 20845867) has the molecular formula C23H35NO2Si and a molecular weight of 385.62 g/mol. Its IUPAC name is (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine.

Molecular Properties

• Compound Name: (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
• PubChem CID: 20845867
• Molecular Formula: C23H35NO2Si
• Molecular Weight: 385.62 g/mol
• Exact Mass: 385.24
• IUPAC Name: (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
• SMILES: CO/N=C1\CC[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C)cc(C)c4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H35NO2Si/c1-15-13-17(26-27(4,5)6)14-16-7-8-18-19(22(15)16)11-12-23(2)20(18)9-10-21(23)24-25-3/h13-14,18-20H,7-12H2,1-6H3/b24-21+/t18-,19+,20+,23+/m1/s1
• InChIKey: VXQDFDJIOKROSU-LERPOLSZSA-N
• XLogP: 6.07
• TPSA: 30.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine?

The IUPAC name of (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine (CID 20845867) is (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine.

What is the SMILES notation for (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine?

The canonical SMILES for (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine is CO/N=C1\CC[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C)cc(C)c4[C@H]3CC[C@]12C.

What is the InChIKey of (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine?

The InChIKey is VXQDFDJIOKROSU-LERPOLSZSA-N. The full InChI is InChI=1S/C23H35NO2Si/c1-15-13-17(26-27(4,5)6)14-16-7-8-18-19(22(15)16)11-12-23(2)20(18)9-10-21(23)24-25-3/h13-14,18-20H,7-12H2,1-6H3/b24-21+/t18-,19+,20+,23+/m1/s1.

What are the key properties of (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine?

(E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine has a molecular weight of 385.62 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine is sourced from PubChem (CID 20845867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).