(Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine

C28H53NO3Si2 — CID 91751618

IUPAC(Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine
SMILESCCO/N=C(\CO[Si](C)(C)C)[C@H]1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC4C3CC[C@@]21C
InChIInChI=1S/C28H53NO3Si2/c1-9-30-29-27(19-31-33(3,4)5)26-15-14-25-24-12-10-20-18-21(32-34(6,7)8)11-13-22(20)23(24)16-17-28(25,26)2/h20-26H,9-19H2,1-8H3/b29-27+/t20-,21-,22?,23?,24?,25?,26-,28+/m1/s1
InChIKeyKJZKGCMYIBJAAZ-OVXVQWDBSA-N
MW507.91 g/mol
LogP7.72
Rot. Bonds8

About (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine

(Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine (PubChem CID 91751618) has the molecular formula C28H53NO3Si2 and a molecular weight of 507.91 g/mol. Its IUPAC name is (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine.

Molecular Properties

Compound Name(Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine
PubChem CID91751618
Molecular FormulaC28H53NO3Si2
Molecular Weight507.91 g/mol
Exact Mass507.36
IUPAC Name(Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine
SMILESCCO/N=C(\CO[Si](C)(C)C)[C@H]1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC4C3CC[C@@]21C
InChIInChI=1S/C28H53NO3Si2/c1-9-30-29-27(19-31-33(3,4)5)26-15-14-25-24-12-10-20-18-21(32-34(6,7)8)11-13-22(20)23(24)16-17-28(25,26)2/h20-26H,9-19H2,1-8H3/b29-27+/t20-,21-,22?,23?,24?,25?,26-,28+/m1/s1
InChIKeyKJZKGCMYIBJAAZ-OVXVQWDBSA-N
XLogP7.72
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.91
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?
The IUPAC name of (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine (CID 91751618) is (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine.
What is the SMILES notation for (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?
The canonical SMILES for (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine is CCO/N=C(\CO[Si](C)(C)C)[C@H]1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC4C3CC[C@@]21C.
What is the InChIKey of (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?
The InChIKey is KJZKGCMYIBJAAZ-OVXVQWDBSA-N. The full InChI is InChI=1S/C28H53NO3Si2/c1-9-30-29-27(19-31-33(3,4)5)26-15-14-25-24-12-10-20-18-21(32-34(6,7)8)11-13-22(20)23(24)16-17-28(25,26)2/h20-26H,9-19H2,1-8H3/b29-27+/t20-,21-,22?,23?,24?,25?,26-,28+/m1/s1.
What are the key properties of (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine?
(Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine has a molecular weight of 507.91 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethoxy-1-[(3R,5R,13S,17S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine is sourced from PubChem (CID 91751618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).