(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

C31H61NO4Si3 — CID 20845429

IUPAC(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
SMILESCO/N=C(\C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C31H61NO4Si3/c1-22(32-33-4)31(36-39(11,12)13)19-17-26-25-15-14-23-20-24(34-37(5,6)7)16-18-29(23,2)28(25)27(21-30(26,31)3)35-38(8,9)10/h23-28H,14-21H2,1-13H3/b32-22+/t23?,24?,25-,26-,27?,28+,29-,30-,31-/m0/s1
InChIKeyGWGXVENDSVQVIT-FTWQXZQVSA-N
MW596.09 g/mol
LogP8.69
Rot. Bonds8

About (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

(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 (PubChem CID 20845429) has the molecular formula C31H61NO4Si3 and a molecular weight of 596.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20845429
Molecular FormulaC31H61NO4Si3
Molecular Weight596.09 g/mol
Exact Mass595.39
IUPAC Name(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
SMILESCO/N=C(\C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C31H61NO4Si3/c1-22(32-33-4)31(36-39(11,12)13)19-17-26-25-15-14-23-20-24(34-37(5,6)7)16-18-29(23,2)28(25)27(21-30(26,31)3)35-38(8,9)10/h23-28H,14-21H2,1-13H3/b32-22+/t23?,24?,25-,26-,27?,28+,29-,30-,31-/m0/s1
InChIKeyGWGXVENDSVQVIT-FTWQXZQVSA-N
XLogP8.69
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(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 with MolForge

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Related Compounds

(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
(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
(Z)-1-[(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-2-trimethylsilyloxyethanimine
CID 101281660
1-[(3R,5S,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-2-trimethylsilyloxyethanimine
CID 91753961
[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91696849
N-methoxy-1-[(3R,5R,11S,13S,17R)-13-methyl-3,11,17-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine
CID 91751478
(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
trimethyl-[[(8R,9S,10S,13S,14S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 57372677
trimethyl-[[(3R,5R,17R)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 6429855
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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/N=C(\C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)C[C@@]21C.
What is the InChIKey of (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?
The InChIKey is GWGXVENDSVQVIT-FTWQXZQVSA-N. The full InChI is InChI=1S/C31H61NO4Si3/c1-22(32-33-4)31(36-39(11,12)13)19-17-26-25-15-14-23-20-24(34-37(5,6)7)16-18-29(23,2)28(25)27(21-30(26,31)3)35-38(8,9)10/h23-28H,14-21H2,1-13H3/b32-22+/t23?,24?,25-,26-,27?,28+,29-,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.09 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20845429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).