[email protected]
CAS 136033-55-1 Isoastragaloside IV molecular structure lightbox
CAS RN: 136033-55-1

Isoastragaloside IV

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS136033-55-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

136033-55-1 / (2S,3R,4S,5S,6R)-2-[2-[(2S,5R)-5-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 136033-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136033-55-1
Multi CAS
No
Molecular Formula
C41H68O14
Molecular Weight
785.000000
Exact Mass
784.460907
SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
InChI
InChI=1S/C41H68O14/c1-35(2)24(53-33-29(49)26(46)21(45)17-51-33)9-11-41-18-40(41)13-12-37(5)32(20(44)15-38(37,6)23(40)14-19(43)31(35)41)39(7)10-8-25(54-39)36(3,4)55-34-30(50)28(48)27(47)22(16-42)52-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
InChIKey
MSSYPWFHLFBMMP-BQAOMNQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
9
Molar refractivity
193.74
TPSA
228.22

LogP / Solubility

WLOGP
0.72
MLOGP
0.71
XLogP3
1.3
Consensus LogP
0.91
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.2
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)
-6.99

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

Customers Also Viewed

Get In Touch

Contact Us