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

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Basic information

CAS: 164120-26-7
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]3CCNC(=O)N(CCCl)N=O
InChIKey: XTCOHWUSVRKHQA-ZSVLFXOESA-N
Molecular formula: C32H54ClN3O3
Average molar mass: 564.2 g/mol
Monoisotopic mass: 563.3853703

Names & identifiers

Preferred name: Urea, N-(2-chloroethyl)-N'-(2-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)ethyl)-N-nitroso-
IUPAC: 1-(2-chloroethyl)-3-[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]ethyl]-1-nitrosourea
English name: 7-beta(N-(2-Chloroethyl)-N-nitroso-N-carbonylaminoethyl)cholesterol
Molecular formula: C32H54ClN3O3
Molecular weight: 564.24

Names & synonyms

7-beta(N-(2-Chloroethyl)-N-nitroso-N-carbonylaminoethyl)cholesterol164120-26-7N-(2-Chloroethyl)-N'-(2-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)ethyl)-N-nitrosoureaUrea, N-(2-chloroethyl)-N'-(2-((3-beta,7-beta)-3-hydroxycholest-5-en-7-yl)ethyl)-N-nitroso-RefChem:3879641-(2-chloroethyl)-3-[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]ethyl]-1-nitrosoureaDTXSID30936909N-(2-Chloroethyl)-N'-[2-(3-hydroxycholest-5-en-7-yl)ethyl]-N-nitrosocarbamimidic acidN-(2-Chloroethyl)-N'-{2-[(8xi,9xi,14xi)-3beta-hydroxycholest-5-en-7beta-yl]ethyl}-N-nitrosocarbamimidic acidUrea, N-(2-chloroethyl)-N'-[2-[(3β,7β)-3-hydroxycholest-5-en-7-yl]ethyl]-N-nitroso- (9CI)

Database identifiers

CAS: 164120-26-7
PubChem CID: 3074840
DTXSID: DTXSID30936909

Properties

Computed structural properties

XLogP: 8.9
Topological polar surface area: 82 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 10
Heavy atoms: 39
Formal charge: 0
Complexity: 896

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Compound notes

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