(Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

C23H39NO2Si — CID 20845874

About (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

(Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine (PubChem CID 20845874) has the molecular formula C23H39NO2Si and a molecular weight of 389.66 g/mol. Its IUPAC name is (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine.

Molecular Properties

• Compound Name: (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
• PubChem CID: 20845874
• Molecular Formula: C23H39NO2Si
• Molecular Weight: 389.66 g/mol
• Exact Mass: 389.28
• IUPAC Name: (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
• SMILES: CO/N=C1\C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(O[Si](C)(C)C)CC[C@@H]34)[C@@]2(C)CC1
• InChI: InChI=1S/C23H39NO2Si/c1-22-13-11-17(24-25-3)15-16(22)7-8-18-19-9-10-21(26-27(4,5)6)23(19,2)14-12-20(18)22/h15,18-21H,7-14H2,1-6H3/b24-17-/t18-,19-,20-,21?,22-,23-/m0/s1
• InChIKey: SFXUCUOVEDBETC-QZMFBDKMSA-N
• XLogP: 6.17
• 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	389.66
LogP ≤ 5	6.17
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 (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?

The IUPAC name of (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine (CID 20845874) is (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine.

What is the SMILES notation for (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?

The canonical SMILES for (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine is CO/N=C1\C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(O[Si](C)(C)C)CC[C@@H]34)[C@@]2(C)CC1.

What is the InChIKey of (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?

The InChIKey is SFXUCUOVEDBETC-QZMFBDKMSA-N. The full InChI is InChI=1S/C23H39NO2Si/c1-22-13-11-17(24-25-3)15-16(22)7-8-18-19-9-10-21(26-27(4,5)6)23(19,2)14-12-20(18)22/h15,18-21H,7-14H2,1-6H3/b24-17-/t18-,19-,20-,21?,22-,23-/m0/s1.

What are the key properties of (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?

(Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine has a molecular weight of 389.66 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 20845874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).