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CAS 51330-27-9 Soyasaponin I molecular structure lightbox
CAS RN: 51330-27-9

Soyasaponin I

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250502 100mg In stock Shanghai Inquiry
Batchno.20251128 10mg In stock Shanghai Inquiry
Batchno.20250110 1mg In stock Shanghai Inquiry
Batchno.20250413 250mg In stock Shanghai Inquiry
Batchno.20251124 25mg In stock Shanghai Inquiry
Batchno.20250713 50mg In stock Shanghai Inquiry
Batchno.20260228 5mg In stock Shanghai Inquiry
  • Product code: ICTO0587
  • Purity/Analytical Methods: >98.0%(HPLC)
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51330-27-9 / (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Standard CAS: 51330-27-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51330-27-9
Multi CAS
Yes
Molecular Formula
C48H78O18
Molecular Weight
943.100000
Exact Mass
942.518816
InChI
InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChIKey
PTDAHAWQAGSZDD-IOVCITQVSA-N

Physical Properties

Melting Point
238 - 240 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.94
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
11
Molar refractivity
230.56
TPSA
294.98

LogP / Solubility

WLOGP
0.7
MLOGP
0.71
XLogP3
2.4
Consensus LogP
1.27
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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