Estra-1,3,5(10)-trien-17-one 53-45-2

Details:

Identification and Related Records
【Name】
Estra-1,3,5(10)-trien-17-one
【Iupac name】
(8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,
16-octahydro-6H-cyclopenta[a]phenanthren-17-one
【CAS Registry number】
53-45-2
【Synonyms】
Estratrien-17-one(6CI)
3-Deoxyestrone
Adopron
Agrestin
Deoxyestrone
Desoxyestrone
Estrone,3-deoxy-
NSC 22195
【Molecular Formula】
C18H22 O (Products with the same molecular formula)
【Molecular Weight】
254.36668
【Inchi】
InChI=1/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1
【Canonical SMILES】
CC12CCC3C(C1CCC2=O)CCC4=CC=CC=C34
【Isomers smiles】
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34
【MOL File】
53-45-2.mol
Chemical and Physical Properties
【Density】
1.088g/cm3
【Boiling Point】
387°Cat760mmHg
【Refractive Index】
1.565
【Flash Point】
167.8°C
【Computed Properties】
Molecular Weight:254.36668 [g/mol]
Molecular Formula:C18H22O
XLogP3:3.5
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:254.167065
MonoIsotopic Mass:254.167065
Topological Polar Surface Area:17.1
Heavy Atom Count:19
Formal Charge:0
Complexity:387
Isotope Atom Count:0
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:4
Effective Rotor Count:1.2
Conformer Sampling RMSD:0.6
CID Conformer Count:1