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CAS 68027-15-6 Hederagenin 3-O-α-L-rhaMnopyranosyl(1→2)-(β-D-glucopyranosyl(1→4))-α-L-arabinopyranoside molecular structure lightbox
CAS RN: 68027-15-6

Hederagenin 3-O-α-L-rhaMnopyranosyl(1→2)-(β-D-glucopyranosyl(1→4))-α-L-arabinopyranoside

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251029 10mg Out of stock Inquiry
Batchno.20250821 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS68027-15-6
  • Purity/Analytical Methods: >99.0%
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68027-15-6 / (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 68027-15-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68027-15-6
Multi CAS
Yes
Molecular Formula
C47H76O17
Molecular Weight
913.100000
Exact Mass
912.508251
InChI
InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
InChIKey
SOLICHUQXFAOEP-YDIXZRNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.94
Rotatable bonds
9
H-bond acceptors
16
H-bond donors
10
Molar refractivity
224.57
TPSA
274.75

LogP / Solubility

WLOGP
1.35
MLOGP
1.27
XLogP3
2
Consensus LogP
1.54
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
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)
-7.33

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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