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

C31H59NO4Si3 — CID 91752019

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

1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine (PubChem CID 91752019) has the molecular formula C31H59NO4Si3 and a molecular weight of 594.07 g/mol. Its IUPAC name is 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine.

Molecular Properties

• Compound Name: 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
• PubChem CID: 91752019
• Molecular Formula: C31H59NO4Si3
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.38
• IUPAC Name: 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
• SMILES: CON=C(C)C1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C3CC=C4C[C@@H](O[Si](C)(C)C)CCC4(C)C3CC[C@@]21C
• InChI: InChI=1S/C31H59NO4Si3/c1-22(32-33-4)31(36-39(11,12)13)21-27(35-38(8,9)10)28-25-15-14-23-20-24(34-37(5,6)7)16-18-29(23,2)26(25)17-19-30(28,31)3/h14,24-28H,15-21H2,1-13H3/t24-,25?,26?,27?,28?,29?,30-,31?/m0/s1
• InChIKey: HGNJIMJEZYWJLX-JOKKDKSBSA-N
• XLogP: 8.61
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine?

The IUPAC name of 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine (CID 91752019) is 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine.

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

The canonical SMILES for 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine is CON=C(C)C1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C3CC=C4C[C@@H](O[Si](C)(C)C)CCC4(C)C3CC[C@@]21C.

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

The InChIKey is HGNJIMJEZYWJLX-JOKKDKSBSA-N. The full InChI is InChI=1S/C31H59NO4Si3/c1-22(32-33-4)31(36-39(11,12)13)21-27(35-38(8,9)10)28-25-15-14-23-20-24(34-37(5,6)7)16-18-29(23,2)26(25)17-19-30(28,31)3/h14,24-28H,15-21H2,1-13H3/t24-,25?,26?,27?,28?,29?,30-,31?/m0/s1.

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

1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine has a molecular weight of 594.07 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,13S,15R)-10,13-dimethyl-3,15,17-tris(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine is sourced from PubChem (CID 91752019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).