(3beta)-Stigmast-5-EN-3-OL, bis(1-aziridinyl)phosphinate

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Basic information

CAS: 61893-40-1
Standard SMILES: CC[C@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(N5CC5)N5CC5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KGAHEUJKFNWZST-SDWIZJKGSA-N
Molecular formula: C33H57N2O2P
Average molar mass: 544.8 g/mol
Monoisotopic mass: 544.41576606

Names & identifiers

Preferred name: (3beta)-Stigmast-5-EN-3-OL, bis(1-aziridinyl)phosphinate
IUPAC: 1-[aziridin-1-yl-[[(3S,8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]aziridine

Names & synonyms

NSC27341361893-40-1DTXSID40313626NSC-273413(17xi)-Stigmast-5-en-3beta-yl bis(aziridin-1-yl)phosphinate(3.BETA.)-STIGMAST-5-EN-3-OL, BIS(1-AZIRIDINYL)PHOSPHINATE

Database identifiers

CAS: 61893-40-1
PubChem CID: 321564
DTXSID: DTXSID40313626

Properties

Computed structural properties

XLogP: 9.2
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 10
Heavy atoms: 38
Formal charge: 0
Complexity: 941

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Compound notes

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