(E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine

C26H47NO3Si2 — CID 20845355

About (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine

(E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine (PubChem CID 20845355) has the molecular formula C26H47NO3Si2 and a molecular weight of 477.84 g/mol. Its IUPAC name is (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine.

Molecular Properties

• Compound Name: (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine
• PubChem CID: 20845355
• Molecular Formula: C26H47NO3Si2
• Molecular Weight: 477.84 g/mol
• Exact Mass: 477.31
• IUPAC Name: (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine
• SMILES: CO/N=C1\C[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1O[Si](C)(C)C
• InChI: InChI=1S/C26H47NO3Si2/c1-25-14-12-19(29-31(4,5)6)16-18(25)10-11-20-21(25)13-15-26(2)22(20)17-23(27-28-3)24(26)30-32(7,8)9/h10,19-22,24H,11-17H2,1-9H3/b27-23+/t19?,20-,21+,22+,24?,25+,26+/m1/s1
• InChIKey: BXLITIIYITYRJV-FSLUUYTPSA-N
• XLogP: 7.00
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.84
LogP ≤ 5	7.00
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine?

The IUPAC name of (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine (CID 20845355) is (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine.

What is the SMILES notation for (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine?

The canonical SMILES for (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine is CO/N=C1\C[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1O[Si](C)(C)C.

What is the InChIKey of (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine?

The InChIKey is BXLITIIYITYRJV-FSLUUYTPSA-N. The full InChI is InChI=1S/C26H47NO3Si2/c1-25-14-12-19(29-31(4,5)6)16-18(25)10-11-20-21(25)13-15-26(2)22(20)17-23(27-28-3)24(26)30-32(7,8)9/h10,19-22,24H,11-17H2,1-9H3/b27-23+/t19?,20-,21+,22+,24?,25+,26+/m1/s1.

What are the key properties of (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine?

(E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine has a molecular weight of 477.84 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-imine is sourced from PubChem (CID 20845355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).