Basic information
- CAS
30808-48-1- Standard SMILES
CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)cccc12- InChIKey
HPCHMBPQUJEXLJ-XDLBVFQSSA-N- Molecular formula
- C30H35NO4S
- Average molar mass
- 505.7 g/mol
- Monoisotopic mass
- 505.22867977
Names & identifiers
- Preferred name
- Estradiol-3-dansylate
- IUPAC
- [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate
- English name
- estradiol-3-dansylate
- Molecular formula
- C30H35NO4S
- Molecular weight
- 505.67
Names & synonyms
3-DansylestradiolEstradiol-3-dansylate30808-48-1Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(5-(dimethylamino)-1-naphthalenesulfonate)RefChem:137928[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonateDTXSID1095301317-Hydroxyestra-1(10),2,4-trien-3-yl 5-(dimethylamino)naphthalene-1-sulfonate17beta-Hydroxyestra-1(10),2,4-trien-3-yl 5-(dimethylamino)naphthalene-1-sulfonateEstra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[5-(dimethylamino)-1-naphthalenesulfonate]
Database identifiers
- CAS
30808-48-1- PubChem CID
- 68583
- DTXSID
DTXSID10953013
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 901
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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