[17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

C24H34F3NO3 — CID 91701331

IUPAC[17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESCO/N=C(\C)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C24H34F3NO3/c1-14(28-30-4)18-7-8-19-17-6-5-15-13-16(31-21(29)24(25,26)27)9-11-22(15,2)20(17)10-12-23(18,19)3/h5,16-20H,6-13H2,1-4H3/b28-14+
InChIKeyFFTMAPAWYFINLB-CCVNUDIWSA-N
MW441.53 g/mol
LogP6.06
Rot. Bonds3

About [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

[17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (PubChem CID 91701331) has the molecular formula C24H34F3NO3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
PubChem CID91701331
Molecular FormulaC24H34F3NO3
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Name[17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESCO/N=C(\C)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C24H34F3NO3/c1-14(28-30-4)18-7-8-19-17-6-5-15-13-16(31-21(29)24(25,26)27)9-11-22(15,2)20(17)10-12-23(18,19)3/h5,16-20H,6-13H2,1-4H3/b28-14+
InChIKeyFFTMAPAWYFINLB-CCVNUDIWSA-N
XLogP6.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(3S,10R,13S,17R)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91749023
17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91754113
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11326274
bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
CID 53468674
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[17-[(E)-1-methoxyprop-1-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6090533
[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 99572059
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
CID 11187844
[(3S,8S,9S,10R,13S,14S,17S)-17-[N-(carbamoylamino)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131882086
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
CID 59761024
CID 59761024

Frequently Asked Questions

What is the IUPAC name of [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (CID 91701331) is [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is CO/N=C(\C)C1CCC2C3CC=C4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C.
What is the InChIKey of [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is FFTMAPAWYFINLB-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H34F3NO3/c1-14(28-30-4)18-7-8-19-17-6-5-15-13-16(31-21(29)24(25,26)27)9-11-22(15,2)20(17)10-12-23(18,19)3/h5,16-20H,6-13H2,1-4H3/b28-14+.
What are the key properties of [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
[17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 441.53 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91701331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).