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

C25H41NO3Si2 — CID 101280452

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

(Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine (PubChem CID 101280452) has the molecular formula C25H41NO3Si2 and a molecular weight of 459.78 g/mol. Its IUPAC name is (Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine.

Molecular Properties

• Compound Name: (Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
• PubChem CID: 101280452
• Molecular Formula: C25H41NO3Si2
• Molecular Weight: 459.78 g/mol
• Exact Mass: 459.26
• IUPAC Name: (Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(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]3[C@H](CC[C@]12C)c1ccc(O[Si](C)(C)C)cc1C[C@H]3O[Si](C)(C)C
• InChI: InChI=1S/C25H41NO3Si2/c1-25-14-13-20-19-10-9-18(28-30(3,4)5)15-17(19)16-22(29-31(6,7)8)24(20)21(25)11-12-23(25)26-27-2/h9-10,15,20-22,24H,11-14,16H2,1-8H3/b26-23-/t20-,21+,22-,24-,25+/m1/s1
• InChIKey: GNBGDFGBGJLMBN-ORSFKGSISA-N
• XLogP: 6.59
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.78
LogP ≤ 5	6.59
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,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine?

The IUPAC name of (Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine (CID 101280452) is (Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine.

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

The canonical SMILES for (Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(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]3[C@H](CC[C@]12C)c1ccc(O[Si](C)(C)C)cc1C[C@H]3O[Si](C)(C)C.

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

The InChIKey is GNBGDFGBGJLMBN-ORSFKGSISA-N. The full InChI is InChI=1S/C25H41NO3Si2/c1-25-14-13-20-19-10-9-18(28-30(3,4)5)15-17(19)16-22(29-31(6,7)8)24(20)21(25)11-12-23(25)26-27-2/h9-10,15,20-22,24H,11-14,16H2,1-8H3/b26-23-/t20-,21+,22-,24-,25+/m1/s1.

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

(Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine has a molecular weight of 459.78 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine is sourced from PubChem (CID 101280452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).