(E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine

C32H62N2O5Si3 — CID 177429772

About (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine

(E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine (PubChem CID 177429772) has the molecular formula C32H62N2O5Si3 and a molecular weight of 639.12 g/mol. Its IUPAC name is (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine.

Molecular Properties

• Compound Name: (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine
• PubChem CID: 177429772
• Molecular Formula: C32H62N2O5Si3
• Molecular Weight: 639.12 g/mol
• Exact Mass: 638.40
• IUPAC Name: (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine
• SMILES: CO/N=C/[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2/C(CO[Si](C)(C)C)=N\OC
• InChI: InChI=1S/C32H62N2O5Si3/c1-31-18-17-24(38-41(7,8)9)19-23(31)13-14-25-26-15-16-27(28(34-36-3)21-37-40(4,5)6)32(26,22-33-35-2)20-29(30(25)31)39-42(10,11)12/h22-27,29-30H,13-21H2,1-12H3/b33-22+,34-28-/t23-,24-,25-,26-,27+,29-,30+,31-,32+/m0/s1
• InChIKey: RORZTOZCGAGPQR-OOTZXJGKSA-N
• XLogP: 8.16
• TPSA: 70.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.12
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?

The IUPAC name of (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine (CID 177429772) is (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine.

What is the SMILES notation for (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?

The canonical SMILES for (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine is CO/N=C/[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2/C(CO[Si](C)(C)C)=N\OC.

What is the InChIKey of (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?

The InChIKey is RORZTOZCGAGPQR-OOTZXJGKSA-N. The full InChI is InChI=1S/C32H62N2O5Si3/c1-31-18-17-24(38-41(7,8)9)19-23(31)13-14-25-26-15-16-27(28(34-36-3)21-37-40(4,5)6)32(26,22-33-35-2)20-29(30(25)31)39-42(10,11)12/h22-27,29-30H,13-21H2,1-12H3/b33-22+,34-28-/t23-,24-,25-,26-,27+,29-,30+,31-,32+/m0/s1.

What are the key properties of (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?

(E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine has a molecular weight of 639.12 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-methoxy-1-[(3S,5S,8S,9S,10S,11S,13R,14S,17S)-13-[(E)-methoxyiminomethyl]-10-methyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine is sourced from PubChem (CID 177429772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).