N-(2-Chloroethyl)-N'-cholestan-3-yl-N-nitrosocarbamimidic acid

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Basic information

CAS: 13909-15-4
Standard SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NC(=O)N(CCCl)N=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LPIZWJIXIPCEMM-MTWWYAHWSA-N
Molecular formula: C30H52ClN3O2
Average molar mass: 522.2 g/mol
Monoisotopic mass: 521.3748056

Names & identifiers

Preferred name: N-(2-Chloroethyl)-N'-cholestan-3-yl-N-nitrosocarbamimidic acid
IUPAC: 1-(2-chloroethyl)-3-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-nitrosourea

Names & synonyms

13909-15-4NSC95440DTXSID90930342N-(2-Chloroethyl)-N'-cholestan-3-yl-N-nitrosocarbamimidic acidNSC-95440N-(2-Chloroethyl)-N'-(5alpha-cholestan-3alpha-yl)-N-nitrosocarbamimidic acid

Database identifiers

CAS: 13909-15-4
PubChem CID: 262108
DTXSID: DTXSID90930342

Properties

Computed structural properties

XLogP: 10.2
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 36
Formal charge: 0
Complexity: 777

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Compound notes

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