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Agavoside I
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Name

Agavoside I

 EINECS N/A
CAS No. 58572-17-1 Density 1.6g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C74H122O41 Boiling Point N/A
Molecular Weight 1667.7359 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 58572-17-1 (Agavoside I) Hazard Symbols N/A
Synonyms

(3β,5α,8ξ,9ξ,14ξ,16ξ,17ξ,22R,25R)-26-(β-D-Glucopyranosyloxy)-22-hydroxy-12-oxofurostan-3-yl 6-deoxy-α-D-mannopyranosyl-(1->2)-[6-deoxy-α-D-mannopyranosyl-(1->4)]-6-deoxy-α-D-mannopyranosyl-(1->3)-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->4)-β-D-galactopyranoside;

 

Agavoside I Specification

The Agavoside I, with the CAS registry number 58572-17-1, is also known as (3β,5α,8ξ,9ξ,14ξ,16ξ,17ξ,22R,25R)-26-(β-D-Glucopyranosyloxy)-22-hydroxy-12-oxofurostan-3-yl 6-deoxy-α-D-mannopyranosyl-(1->2)-[6-deoxy-α-D-mannopyranosyl-(1->4)]-6-deoxy-α-D-mannopyranosyl-(1->3)-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->4)-β-D-galactopyranoside. This chemical's molecular formula is C74H122O41 and molecular weight is 1667.7359. 

Physical properties about Agavoside I are: (1)ACD/LogP: -0.68; (2)#of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.19; (8)ACD/KOC (pH 7.4): 10.19; (9)#H bond acceptors: 41; (10)#H bond donors: 23; (11)#Freely Rotating Bonds: 47; (12)Polar Surface Area: 386.27Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 382.16 cm3; (15)Molar Volume: 1036.2 cm3; (16)Surface Tension: 96.1 dyne/cm; (17)Density: 1.6 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2CC%12C(C3CC1O[C@@](O)([C@H](C1[C@@]23C)C)CC[C@@H](C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@H]%13C[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](C)[C@@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)C)[C@H](O)[C@@H]7O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]9O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]% 11O)CC[C@]%12%13C
(2) InChI: InChI=1/C74H122O41/c1-23(21-99-64-52(92)48(88)44(84)35(17-75)105-64)10-13-74(98)24(2)40-34(115-74)15-32-30-9-8-28-14-29(11-12-72(28,6)31(30)16-39(80)73(32,40)7)104-68-55(95)49(89)59(37(19-77)107-68)110-69-56(96)50(90)60(38(20-78)108-69)111-71-63(114-65-51(91)43(83)33(79)22-100-65)61(45(85)36(18-76)106-71)112-70-62(113-67-54(94)47(87)42(82)26(4)102-67)57(97)58(27(5)103-70)109-66-53(93)46(86)41(81)25(3)101-66/h23-38,40-71,75-79,81-98H,8-22H2,1-7H3/t23-,24+,25-,26-,27-,28+,29+,30?,31?,32?,33-,34?,35-,36-,37-,38-,40?,41-,42-,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53+,54+,55-,56-,57+,58-,59+,60-,61+,62+,63-,64-,65+,66-,67-,68-,69+,70-,71+,72+,73-,74-/m1/s1
(3) InChIKey: CBAAURVXZXOKCC-LKICMATPBJ

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