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CAS No.: | 35380-71-3 |
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Name: | Estradiol hemihydrate |
Molecular Structure: | |
Formula: | C36H50O5 |
Molecular Weight: | 562.78 |
Synonyms: | Estradiolhemihydrate;b-Estradiolhemihydrate;b-Estradiolsemihydrate; |
EINECS: | 200-023-8 |
Boiling Point: | 445.9 °C at 760 mmHg |
Flash Point: | 209.6 °C |
Hazard Symbols: | T |
Risk Codes: | 60-63-40-64 |
Safety: | 53-36/37-45 |
PSA: | 49.69000 |
LogP: | 3.54490 |
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This chemical is called Estra-1,3,5(10)-triene-3,17-diol(17β)-, hydrate (2:1), and its systematic name is (17β)-estra-1,3,5(10)-triene-3,17-diol hydrate (2:1). With the molecular formula of C36H50O5, its molecular weight is 562.78. The CAS registry number of this chemical is 35380-71-3.
Other characteristics of the Estra-1,3,5(10)-triene-3,17-diol(17β)-, hydrate (2:1) can be summarised as followings: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.13; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 811.75; (6)ACD/BCF (pH 7.4): 810.7; (7)ACD/KOC (pH 5.5): 4208.86; (8)ACD/KOC (pH 7.4): 4203.38; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Flash Point: 209.6 °C; (14)Enthalpy of Vaporization: 74.19 kJ/mol; (15)Boiling Point: 445.9 °C at 760 mmHg; (16)Vapour Pressure: 9.82E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O.Oc1cc2c(cc1)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC2.Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@@H](O)CC[C@H]4[C@@H]2CC3)C
2.InChI: InChI=1/2C18H24O2.H2O/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1H2/t2*14-,15-,16+,17+,18+;/m11./s1
3.InChIKey: ZVVGLAMWAQMPDR-WVEWYJOQBB