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

HCID 3074841

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Basic information

CAS: 164120-27-8
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]3C(CO)CNC(=O)N(CCCl)N=O
InChIKey: ZEJUTJNGMIKUTK-BPXUUHLCSA-N
Molecular formula: C33H56ClN3O4
Average molar mass: 594.3 g/mol
Monoisotopic mass: 593.395935

Names & identifiers

Preferred name: Urea, N-(2-chloroethyl)-N'-(3-hydroxy-2-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)propyl)-N-nitroso-
IUPAC: 1-(2-chloroethyl)-3-[3-hydroxy-2-[(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]propyl]-1-nitrosourea

Names & synonyms

7-beta-(2-N-(2-Chloroethyl-N-nitroso-N-carbonyl)amino(hydroxymethyl)ethyl)cholesterol164120-27-8Urea, N-(2-chloroethyl)-N'-(3-hydroxy-2-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)propyl)-N-nitroso-RefChem:387974DTXSID40936910N-(2-Chloroethyl)-N'-[3-hydroxy-2-(3-hydroxycholest-5-en-7-yl)propyl]-N-nitrosocarbamimidic acidN-(2-Chloroethyl)-N'-{3-hydroxy-2-[(8xi,9xi,14xi)-3beta-hydroxycholest-5-en-7beta-yl]propyl}-N-nitrosocarbamimidic acid

Database identifiers

CAS: 164120-27-8
PubChem CID: 3074841
DTXSID: DTXSID40936910

Properties

Computed structural properties

XLogP: 8.1
Topological polar surface area: 102 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 11
Heavy atoms: 41
Formal charge: 0
Complexity: 945

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