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

C23H35NO3Si — CID 101281749

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

(Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine (PubChem CID 101281749) has the molecular formula C23H35NO3Si and a molecular weight of 401.62 g/mol. Its IUPAC name is (Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine.

Molecular Properties

• Compound Name: (Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine
• PubChem CID: 101281749
• Molecular Formula: C23H35NO3Si
• Molecular Weight: 401.62 g/mol
• Exact Mass: 401.24
• IUPAC Name: (Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine
• SMILES: CO/N=C1/C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O[Si](C)(C)C
• InChI: InChI=1S/C23H35NO3Si/c1-23-12-11-18-17-10-8-16(25-2)13-15(17)7-9-19(18)20(23)14-21(24-26-3)22(23)27-28(4,5)6/h8,10,13,18-20,22H,7,9,11-12,14H2,1-6H3/b24-21-/t18-,19-,20+,22+,23+/m1/s1
• InChIKey: SIQATVKXZKXVDA-WUWBWWPRSA-N
• XLogP: 5.38
• 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	5.38
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,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine?

The IUPAC name of (Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine (CID 101281749) is (Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine.

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

The canonical SMILES for (Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine is CO/N=C1/C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O[Si](C)(C)C.

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

The InChIKey is SIQATVKXZKXVDA-WUWBWWPRSA-N. The full InChI is InChI=1S/C23H35NO3Si/c1-23-12-11-18-17-10-8-16(25-2)13-15(17)7-9-19(18)20(23)14-21(24-26-3)22(23)27-28(4,5)6/h8,10,13,18-20,22H,7,9,11-12,14H2,1-6H3/b24-21-/t18-,19-,20+,22+,23+/m1/s1.

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

(Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine has a molecular weight of 401.62 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine is sourced from PubChem (CID 101281749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).