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| CAS No.: | 156767-69-0 |
|---|---|
| Name: | 3beta-Hydroxyergost-5-en-7-one |
| Molecular Structure: | |
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| Formula: | C28H46O2 |
| Molecular Weight: | 414.672 |
| Synonyms: | (24S)-3b-Hydroxyergost-5-en-7-one; |
| Density: | 1.004 g/cm3 |
| Boiling Point: | 508.979 °C at 760 mmHg |
| Flash Point: | 215.443 °C |
| PSA: | 37.30000 |
| LogP: | 6.81370 |
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Specification
The CAS registry number of Ergost-5-en-7-one,3-hydroxy-, (3b)-(9CI) is 156767-69-0. This chemical is also named as (22E,24R)-3β-Hydroxy-5α-ergost-22-en-6-one. In addition, its molecular formula is C28H46O2 and molecular weight is 414.6636. Its systematic name is called (3β,5α,22E)-3-hydroxyergost-22-en-6-one.
Physical properties about Ergost-5-en-7-one,3-hydroxy-, (3b)-(9CI) are: (1)ACD/LogP: 7.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 498106; (6)ACD/BCF (pH 7.4): 498106; (7)ACD/KOC (pH 5.5): 416596; (8)ACD/KOC (pH 7.4): 416596; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.518; (13)Molar Refractivity: 125.132 cm3; (14)Molar Volume: 413.137 cm3; (15)Surface Tension: 36.837 dyne/cm; (16)Density: 1.004 g/cm3; (17)Flash Point: 215.443 °C; (18)Enthalpy of Vaporization: 89.73 kJ/mol; (19)Boiling Point: 508.979 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC(=O)[C@H]2C[C@@H](O)CC[C@]12C
(2)InChI: InChI=1/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,17-25,29H,9-16H2,1-6H3/b8-7+/t18-,19+,20-,21-,22+,23-,24-,25+,27+,28+/m0/s1
(3)InChIKey: UGNNWZZLNDGUAB-LVDAEEOTBO