Basic information
- CAS
30804-69-4- Standard SMILES
CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)cccc12- InChIKey
FUQSZFCTVMQWSY-KCUJWJGTSA-N- Molecular formula
- C30H33NO4S
- Average molar mass
- 503.7 g/mol
- Monoisotopic mass
- 503.21302971
Names & identifiers
- Preferred name
- 3-Dansylestrone
- IUPAC
- [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate
- English name
- 3-dansylestrone
- Molecular formula
- C30H33NO4S
- Molecular weight
- 503.65
Names & synonyms
3-DansylestroneEstrone-3-dansyl30804-69-4Estra-1,3,5(10)-trien-17-one, 3-(((5-(dimethylamino)-1-naphthalenyl)sulfonyl)oxy)-RefChem:93603DTXSID50953012[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate17-Oxoestra-1(10),2,4-trien-3-yl 5-(dimethylamino)naphthalene-1-sulfonateDNS-estroneEstra-1,3,5(10)-trien-17-one, 3-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]oxy]-
Database identifiers
- CAS
30804-69-4- PubChem CID
- 189082
- DTXSID
DTXSID50953012
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 943
Physicochemical properties
- Boiling point
- 667.4 · 667.4±55.0 °C(Predicted)
- Density
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.40(Predicted)
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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