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

C37H65NO4Si3 — CID 552639

IUPAC1-[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
SMILESCC12CC(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(CO[Si](C)(C)C)=NOCc1ccccc1
InChIInChI=1S/C37H65NO4Si3/c1-36-22-21-29(41-44(6,7)8)23-28(36)17-18-30-31-19-20-32(37(31,2)24-34(35(30)36)42-45(9,10)11)33(26-40-43(3,4)5)38-39-25-27-15-13-12-14-16-27/h12-16,28-32,34-35H,17-26H2,1-11H3
InChIKeyDFHWYKMBBIZFHC-UHFFFAOYSA-N
MW672.19 g/mol
LogP10.12
Rot. Bonds11

About 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

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 (PubChem CID 552639) has the molecular formula C37H65NO4Si3 and a molecular weight of 672.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID552639
Molecular FormulaC37H65NO4Si3
Molecular Weight672.19 g/mol
Exact Mass671.42
IUPAC Name1-[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
SMILESCC12CC(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(CO[Si](C)(C)C)=NOCc1ccccc1
InChIInChI=1S/C37H65NO4Si3/c1-36-22-21-29(41-44(6,7)8)23-28(36)17-18-30-31-19-20-32(37(31,2)24-34(35(30)36)42-45(9,10)11)33(26-40-43(3,4)5)38-39-25-27-15-13-12-14-16-27/h12-16,28-32,34-35H,17-26H2,1-11H3
InChIKeyDFHWYKMBBIZFHC-UHFFFAOYSA-N
XLogP10.12
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.19
LogP ≤ 510.12
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 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 with MolForge

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Related Compounds

(E)-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-phenylmethoxy-2-trimethylsilyloxyethanimine
CID 101281679
(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
(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
(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
(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
(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
(3R,5R,10S,13S)-N-methoxy-17-[N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
CID 91753962
(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
[(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
1-(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)-2-trimethylsilyloxyethanone
CID 620791
[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53252335

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CC(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(CO[Si](C)(C)C)=NOCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DFHWYKMBBIZFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65NO4Si3/c1-36-22-21-29(41-44(6,7)8)23-28(36)17-18-30-31-19-20-32(37(31,2)24-34(35(30)36)42-45(9,10)11)33(26-40-43(3,4)5)38-39-25-27-15-13-12-14-16-27/h12-16,28-32,34-35H,17-26H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 672.19 g/mol, XLogP of 10.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 552639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).