Basic information
- CAS
63469-10-3- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
DPHWECFLLPULBR-SSFSVUPHSA-N- Molecular formula
- C35H56N2O3S2
- Average molar mass
- 617 g/mol
- Monoisotopic mass
- 616.373236
Names & identifiers
- Preferred name
- Cholest-5-ene-3-thiol, 3-carbamimidothioate, (3beta)-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-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-3-yl] carbamimidothioate;4-methylbenzenesulfonic acid
Names & synonyms
EINECS 264-259-3Cholest-5-ene-3-thiol, 3-carbamimidothioate, (3beta)-, 4-methylbenzenesulfonate (1:1)Cholest-5-ene-3-thiol, carbamimidothioate, (3beta)-, mono(4-methylbenzenesulfonate)RefChem:125662Cholest-5-ene-3-thiol, 3-carbamimidothioate, (3.beta.)-, 4-methylbenzenesulfonate (1:1)63469-10-3DPHWECFLLPULBR-SSFSVUPHSA-NO-(Thiocarbamimidoyl)-O-(toluene-p-sulphonyl)cholest-5-ene-3beta-thiolNS00125513
Database identifiers
- CAS
63469-10-3- PubChem CID
- 113296
- EC Number
- 264-259-3
Properties
Computed structural properties
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 905
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCholest-5-ene-3-thiol, 3-carbamimidothioate, (3.beta.)-, 4-methylbenzenesulfonate (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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