(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine

C28H53NO3Si2 — CID 91750106

IUPAC(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine
SMILESCO/N=C(\C)[C@H]1CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C28H53NO3Si2/c1-19(29-30-4)23-13-14-24-22-12-11-20-17-21(31-33(5,6)7)15-16-27(20,2)26(22)25(18-28(23,24)3)32-34(8,9)10/h20-26H,11-18H2,1-10H3/b29-19+/t20-,21+,22?,23+,24?,25?,26?,27-,28+/m0/s1
InChIKeyZGXYWFUBLPJGKA-FYXNKWLTSA-N
MW507.91 g/mol
LogP7.72
Rot. Bonds6

About (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine

(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine (PubChem CID 91750106) has the molecular formula C28H53NO3Si2 and a molecular weight of 507.91 g/mol. Its IUPAC name is (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine
PubChem CID91750106
Molecular FormulaC28H53NO3Si2
Molecular Weight507.91 g/mol
Exact Mass507.36
IUPAC Name(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine
SMILESCO/N=C(\C)[C@H]1CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C28H53NO3Si2/c1-19(29-30-4)23-13-14-24-22-12-11-20-17-21(31-33(5,6)7)15-16-27(20,2)26(22)25(18-28(23,24)3)32-34(8,9)10/h20-26H,11-18H2,1-10H3/b29-19+/t20-,21+,22?,23+,24?,25?,26?,27-,28+/m0/s1
InChIKeyZGXYWFUBLPJGKA-FYXNKWLTSA-N
XLogP7.72
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine with MolForge

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Related Compounds

(Z)-1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-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]-N-methoxy-2-trimethylsilyloxyethanimine
CID 21159472
1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxy-2-trimethylsilyloxyethanimine
CID 91753958
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91746637
1-[(5S,10S,11S,13S,17S)-10,13-dimethyl-11-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91750584
N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-11-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 552711
(E)-1-[(8S,9S,10S,13S,14S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 20845429
(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
1-[10,13-dimethyl-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]-N-phenylmethoxy-2-trimethylsilyloxyethanimine
CID 552639
(Z)-1-[(3R,5R,10S,13S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxy-2-trimethylsilyloxyethanimine
CID 91750102
[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl]oxy-trimethylsilane
CID 22211923
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
(Z,5S,8S,9S,10S,11S,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-11-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 20845425

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine?
The IUPAC name of (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine (CID 91750106) is (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine.
What is the SMILES notation for (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine?
The canonical SMILES for (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine is CO/N=C(\C)[C@H]1CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3C(O[Si](C)(C)C)C[C@@]21C.
What is the InChIKey of (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine?
The InChIKey is ZGXYWFUBLPJGKA-FYXNKWLTSA-N. The full InChI is InChI=1S/C28H53NO3Si2/c1-19(29-30-4)23-13-14-24-22-12-11-20-17-21(31-33(5,6)7)15-16-27(20,2)26(22)25(18-28(23,24)3)32-34(8,9)10/h20-26H,11-18H2,1-10H3/b29-19+/t20-,21+,22?,23+,24?,25?,26?,27-,28+/m0/s1.
What are the key properties of (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine?
(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine has a molecular weight of 507.91 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-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]-N-methoxyethanimine is sourced from PubChem (CID 91750106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).