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76296-73-6

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Basic Information
CAS No.: 76296-73-6
Name: POLYPHYLLIN B (RG)
Molecular Structure:
Molecular Structure of 76296-73-6 (POLYPHYLLIN B (RG))
Formula: C51H82O20
Molecular Weight: 1015.1848
Synonyms: (3β, 25R)-Spirost-5-en-3-yl 6-deoxyhexopyranosyl-(1->3)-[6-deoxyhexopyranosyl-(1->2)-6-deoxyhexopyranosyl-(1->4)]hexopyranoside;
Density: 1.43 g/cm3
PSA: 294.60000
LogP: 0.09350
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Specification

The Polyphyllin E, with the CAS registry number of 76296-73-6, is also known as (3β, 25R)-Spirost-5-en-3-yl 6-deoxyhexopyranosyl-(1->3)-[6-deoxyhexopyranosyl-(1->2)-6-deoxyhexopyranosyl-(1->4)]hexopyranoside. This chemical's molecular formula is C51H82O20 and molecular weight is 1015.1848.

Physical properties about Polyphyllin E are: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.215; (4)ACD/LogD (pH 7.4): 3.215; (5)ACD/BCF (pH 5.5): 163.342; (6)ACD/BCF (pH 7.4): 163.341; (7)ACD/KOC (pH 5.5): 1334.954; (8)ACD/KOC (pH 7.4): 1334.945; (9)#H bond acceptors: 20; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 294.6 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 249.637 cm3; (15)Molar Volume: 709.689 cm3; (16)Surface Tension: 72.066 dyne/cm; (17)Density: 1.43 g/cm3.

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)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)C)C)C)OC1
(2) InChI: InChI=1/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22?,23?,24?,26+,27-,28+,29+,30+,31?,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49+,50+,51-/m1/s1
(3) InChIKey: SPDRGXNPOLRBGD-KAZQTEQABK