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

C23H35NO3Si — CID 101280448

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

(Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine (PubChem CID 101280448) has the molecular formula C23H35NO3Si and a molecular weight of 401.62 g/mol. Its IUPAC name is (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine.

Molecular Properties

• Compound Name: (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
• PubChem CID: 101280448
• Molecular Formula: C23H35NO3Si
• Molecular Weight: 401.62 g/mol
• Exact Mass: 401.24
• IUPAC Name: (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-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]3C[C@H](OC)c4cc(O[Si](C)(C)C)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H35NO3Si/c1-23-12-11-17-16-8-7-15(27-28(4,5)6)13-19(16)21(25-2)14-18(17)20(23)9-10-22(23)24-26-3/h7-8,13,17-18,20-21H,9-12,14H2,1-6H3/b24-22-/t17-,18-,20+,21+,23+/m1/s1
• InChIKey: KJBREHYVQGFTTO-MEJCZPOPSA-N
• XLogP: 5.90
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine?

The IUPAC name of (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine (CID 101280448) is (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine.

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

The canonical SMILES for (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-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]3C[C@H](OC)c4cc(O[Si](C)(C)C)ccc4[C@H]3CC[C@]12C.

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

The InChIKey is KJBREHYVQGFTTO-MEJCZPOPSA-N. The full InChI is InChI=1S/C23H35NO3Si/c1-23-12-11-17-16-8-7-15(27-28(4,5)6)13-19(16)21(25-2)14-18(17)20(23)9-10-22(23)24-26-3/h7-8,13,17-18,20-21H,9-12,14H2,1-6H3/b24-22-/t17-,18-,20+,21+,23+/m1/s1.

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

(Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine has a molecular weight of 401.62 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine is sourced from PubChem (CID 101280448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).