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| CAS No.: | 18642-44-9 |
|---|---|
| Name: | Actein |
| Molecular Structure: | |
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| Formula: | C37H56O11 |
| Molecular Weight: | 676.845 |
| Synonyms: | Actein(8CI);Spiro[5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]pyran-10(2H),2'-[3,6]dioxabicyclo[3.1.0]hexane],b-D-xylopyranoside deriv.;(3beta,12beta,16beta,23R,24R,25S,26S))-12-(Acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cycloanostan-3-yl beta-D-xylopyranoside; |
| Density: | 1.368 g/cm3 |
| Melting Point: | 246-250 °C |
| Appearance: | Brown powder |
| PSA: | 156.67000 |
| LogP: | 3.02860 |
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Specification
The cas register number of Actein is 18642-44-9. It also can be called as Cimigoside and the Systematic name about this chemical is beta-D-Xylopyranoside, (3beta,12beta)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cycloanostan-3-yl.
Physical properties about Actein are: (1)ACD/LogP: 5.53 ; (2)# of Rule of 5 Violations: 3 ; (3)ACD/LogD (pH 5.5): 6 ; (4)ACD/LogD (pH 7.4): 6 ; (5)ACD/BCF (pH 5.5): 11922 ; (6)ACD/BCF (pH 7.4): 11922 ; (7)ACD/KOC (pH 5.5): 28803 ; (8)ACD/KOC (pH 7.4): 28802 ; (9)#H bond acceptors: 11 ; (10)#H bond donors: 4 ; (11)#Freely Rotating Bonds: 8 ; (12)Polar Surface Area: 156.67Å2 ; (13)Index of Refraction: 1.61 ; (14)Molar Refractivity: 171.47 cm3 ; (15)Molar Volume: 494.794 cm3 ; (16)Surface Tension: 62.243 dyne/cm ; (17)Density: 1.368 g/cm3.
People can use the following data to convert to the molecule structure.
1.SMILES: CC(=O)O[C@@H]4C[C@@]92C[C@]89CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@](C)(C)[C@@H]8CC[C@H]2[C@]5(C)CC3OC6(C[C@@H](C)[C@@H]3[C@@]45C)OC(O)C7(C)OC67
2.InChI: InChI=1/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20?,21+,22+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1
3.InChIKey: NEWMWGLPJQHSSQ-VRNHVFNGBM
4.Std. InChI: InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20?,21+,22+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1.