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25955-03-7

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Basic Information
CAS No.: 25955-03-7
Name: Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-,(3b)- (9CI)
Molecular Structure:
Molecular Structure of 25955-03-7 (Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-,(3b)- (9CI))
Formula: C30H40O9
Molecular Weight: 544.6332
Synonyms: 19-OxoproscillaridinA;Scilliglaucosidin rhamnoside;Scilliglaucosidin a-L-rhamnoside;
EINECS: 247-365-4
Density: 1.38 g/cm3
Boiling Point: 749.5 °C at 760 mmHg
Flash Point: 244.3 °C
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  • Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-,(3b)- (9CI)

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    Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-,(3b)- (9CI)

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    Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-,(3b)- (9CI)

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    (3SS)-3-[(6-DEOXY-A-L-MANNOPYRANOSYL)OXY]-14-HYDROXY-19-OXO-BUFA-4,20,22-TRIENOLIDE

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    (3SS)-3-[(6-DEOXY-A-L-MANNOPYRANOSYL)OXY]-14-HYDROXY-19-OXO-BUFA-4,20,22-TRIENOLIDEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by expres

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Specification

The CAS register number of Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-,(3b)- (9CI) is 25955-03-7. It also can be called as Scilliglaucosidin rhamnoside and the systematic name about this chemical is (3S,8R,9S,10S,13R,14S,17R)-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde. The molecular formula about this chemical is C30H40O9 and the molecular weight is 544.6332.

Physical properties about Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-,(3b)- (9CI) are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)#H bond acceptors: 9  #H bond donors: 4; (6)#Freely Rotating Bonds: 8; (7)Polar Surface Area: 142.75 Å2; (8)Index of Refraction: 1.627; (9)Molar Refractivity: 139.63 cm3; (10)Molar Volume: 393.6 cm3; (11)Polarizability: 55.35x10-24cm3; (12)Surface Tension: 66.4 dyne/cm; (13)Density: 1.38 g/cm3; (14)Flash Point: 244.3 °C; (15)Enthalpy of Vaporization: 124.66 kJ/mol; (16)Boiling Point: 749.5 °C at 760 mmHg; (17)Vapour Pressure: 6.26E-26 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C=CC(=CO1)[C@H]3CC[C@]4(O)[C@@H]5CCC6=C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC[C@]6(C=O)[C@H]5CC[C@]34C
(2)InChI: InChI=1/C30H40O9/c1-16-24(33)25(34)26(35)27(38-16)39-19-7-11-29(15-31)18(13-19)4-5-22-21(29)8-10-28(2)20(9-12-30(22,28)36)17-3-6-23(32)37-14-17/h3,6,13-16,19-22,24-27,33-36H,4-5,7-12H2,1-2H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28+,29+,30-/m0/s1
(3)InChIKey: KRRRXGPOQIUVMH-QEOBHVBUBH
(4)Std. InChI: InChI=1S/C30H40O9/c1-16-24(33)25(34)26(35)27(38-16)39-19-7-11-29(15-31)18(13-19)4-5-22-21(29)8-10-28(2)20(9-12-30(22,28)36)17-3-6-23(32)37-14-17/h3,6,13-16,19-22,24-27,33-36H,4-5,7-12H2,1-2H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28+,29+,30-/m0/s1
(5)Std. InChIKey: KRRRXGPOQIUVMH-QEOBHVBUSA-N