CAS No.76296-71-4,Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv. Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76296-71-4
Name:	Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.

Formula:	C₃₉H₆₂O₁₂
Molecular Weight:	722.914
Synonyms:	a-D-Glucopyranoside,(3a,25R)-spirost-5-en- 3-yl 3-O-(6-deoxy-R-L-mannopyranosyl)-;
Density:	1.34 g/cm³
Melting Point:	189-192℃
Boiling Point:	849.1 °C at 760 mmHg
Flash Point:	467.3 °C
PSA:	176.76000
LogP:	2.38990

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Specification

The Polyphyllin C is an organic compound with the formula C₃₉H₆₂O₁₂. The systematic name of this chemical is (3β,25R)-spirost-5-en-3-yl 3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside. With the CAS registry number 76296-71-4, it is also named as β-D-glucopyranoside, (3β,25R)-spirost-5-en-3-yl 3-O-(6-deoxy-α-L-mannopyranosyl)-.

Physical properties about Polyphyllin C are: (1)ACD/LogP: 6.70; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6.7; (4)ACD/LogD (pH 7.4): 6.7; (5)ACD/BCF (pH 5.5): 73291.59; (6)ACD/BCF (pH 7.4): 73290.7; (7)ACD/KOC (pH 5.5): 105678.43; (8)ACD/KOC (pH 7.4): 105677.15; (9)#H bond acceptors: 12; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 176.76 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 185.26 cm³; (15)Molar Volume: 537.8 cm³; (16)Polarizability: 73.44×10^-24cm³; (17)Surface Tension: 63.2 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 467.3 °C; (20)Enthalpy of Vaporization: 140.29 kJ/mol; (21)Boiling Point: 849.1 °C at 760 mmHg; (22)Vapour Pressure: 1.55E-33 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1
(2)InChI: InChI=1/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1
(3)InChIKey: OJCPWEBMROBPTK-GTCMQMDYBT
(4)Std. InChI: InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1
(5)Std. InChIKey: OJCPWEBMROBPTK-GTCMQMDYSA-N