(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one|,AngeneChemical

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Pyrimidine, 5-bromo-2-methyl-

1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide

2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-

O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]

Tris(dibenzylideneacetone)dipalladium

C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C

Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

O=C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)(O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F

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Chemical Name:	(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CAS Number:
Product Number:	AGN-PC-0BFOHX
Synonyms:
MDL No:
Molecular Formula:	C31H43F3N2O4S
Molecular Weight:	596.7443296

Identification/Properties
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Identification/Properties

Computed Properties

Molecular Weight:

527.182g/mol

XLogP3:

7.6

Hydrogen Bond Donor Count:

Hydrogen Bond Acceptor Count:

Rotatable Bond Count:

Exact Mass:

529.616g/mol

Monoisotopic Mass:

531.617g/mol

Topological Polar Surface Area:

173A^2

Heavy Atom Count:

Formal Charge:

Complexity:

36.8

Isotope Atom Count:

Defined Atom Stereocenter Count:

Undefined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Undefined Bond Stereocenter Count:

Covalently-Bonded Unit Count:

Compound Is Canonicalized:

Yes

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NMR Spectrum

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Chemical Structure

The chemical structure of [(3S)-3-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrrolidin-1-yl]methylidene-dimethylazanium (C16H24N3O4+) is quite complex and involves several stereocenters. Unfortunately, the structure is too complex to be accurately represented here in text form. However, it describes a molecule with a pyrrolidinyl group and a quaternary ammonium cation, along with a bicyclic heptene lactam moiety.