Urea, N-(2-chloroethyl)-N'-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)-N-nitroso-

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Basic information

CAS: 164120-30-3
Standard SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3NC(=O)N(CCCl)N=O
InChIKey: ILVJEJQFZSRDHX-MOQOIKLESA-N
Molecular formula: C30H50ClN3O3
Average molar mass: 536.2 g/mol
Monoisotopic mass: 535.3540702

Names & identifiers

Preferred name: Urea, N-(2-chloroethyl)-N'-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)-N-nitroso-
IUPAC: 1-(2-chloroethyl)-3-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-1-nitrosourea

Names & synonyms

164120-30-3Urea, N-(2-chloroethyl)-N'-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)-N-nitroso-RefChem:11008237-beta-(2-Chloroethyl-N-nitroso-N-carbonylamino)cholesterolN-(2-Chloroethyl)-N'-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)-N-nitrosoureaDTXSID60936912N-(2-Chloroethyl)-N'-(3-hydroxycholest-5-en-7-yl)-N-nitrosocarbamimidic acidN-(2-Chloroethyl)-N'-[(8xi,9xi,14xi)-3beta-hydroxycholest-5-en-7beta-yl]-N-nitrosourea

Database identifiers

CAS: 164120-30-3
PubChem CID: 3074844
DTXSID: DTXSID60936912

Properties

Computed structural properties

XLogP: 8.3
Topological polar surface area: 82 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 37
Formal charge: 0
Complexity: 865

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Compound notes

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