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| CAS No.: | 54201-84-2 |
|---|---|
| Name: | 3,20-Bis(ethylenedioxy)-19-norpregna-5(10)9(11)dien-17-ol |
| Molecular Structure: | |
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| Formula: | C24H34O5 |
| Molecular Weight: | 402.531 |
| Synonyms: | 19-Norpregna-5(10),9(11)-diene-3,20-dione,17-hydroxy-, cyclic bis(1,2-ethanediyl acetal) (9CI);3,20-Bis(ethylenedioxy)-19-norpregna-5(10)9(11)dien-17-ol;17-Hydroxy-19-norpregna-5(10),9(11)-diene-3,20-dione cyclic bis(1,2-ethanediyl acetal);17α-hydroxy-19-norpregna-5(10),9(11)-diene-3,20-dione 3,20-bis(ethylene acetal);3,20-Bis(ethylenedioxy)-19-norpregna-5(10),9(11)-dien-17-ol; |
| EINECS: | 695-904-0 |
| Density: | 1.25 g/cm3 |
| Boiling Point: | 568 °C at 760 mmHg |
| Flash Point: | 297.3 °C |
| PSA: | 57.15000 |
| LogP: | 3.86050 |
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Specification
The 19-Norpregna-5(10),9(11)-diene-3,20-dione,17-hydroxy-, cyclic 3,20-bis(1,2-ethanediyl acetal), (5a,10a)-, with the CAS registry number 54201-84-2, is also known as 3,20-Bis(ethylenedioxy)-19-norpregna-5(10)9(11)dien-17-ol. It belongs to the product category of API. This chemical's molecular formula is C24H34O5 and molecular weight is 402.52. What's more, its systematic name is (1R,3aS,3bS,13aS)-13a,18-Dimethyl-2,3,3a,4,5,6,8,9,10a,11,13,13a-dodecahydro-6a,1-(epoxyethanooxymethano)cyclopenta[7,8]phenanthro[2,3-b][1,4]dioxin-1(3bH)-ol.
Physical properties of 19-Norpregna-5(10),9(11)-diene-3,20-dione,17-hydroxy-, cyclic 3,20-bis(1,2-ethanediyl acetal), (5a,10a)- are: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 795.4; (6)ACD/BCF (pH 7.4): 795.4; (7)ACD/KOC (pH 5.5): 4148.02; (8)ACD/KOC (pH 7.4): 4148.02; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.15 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 108.49 cm3; (15)Molar Volume: 321 cm3; (16)Polarizability: 43.01×10-24 cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 297.3 °C; (20)Enthalpy of Vaporization: 97.92 kJ/mol; (21)Boiling Point: 568 °C at 760 mmHg; (22)Vapour Pressure: 2.9E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@]43C\C=C1\C=5CC6OCCOC26CC=5CC[C@H]1[C@@H]4CC[C@]3(O)C(C)OCCO2
(2)InChI: InChI=1S/C24H34O5/c1-15-23(25)8-6-20-18-4-3-16-14-24(28-11-9-26-15)21(27-10-12-29-24)13-19(16)17(18)5-7-22(20,23)2/h5,15,18,20-21,25H,3-4,6-14H2,1-2H3/t15?,18-,20+,21?,22+,23+,24?/m1/s1
(3)InChIKey: NGDSJSFTIXJIQQ-XKVYYXEASA-N