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CAS 133740-37-1 17-(β-D-Glucopyranosyloxy)kaurane-3β,16α-diol molecular structure lightbox
CAS RN: 133740-37-1

17-(β-D-Glucopyranosyloxy)kaurane-3β,16α-diol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS133740-37-1
  • Purity/Analytical Methods: >99.0%
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133740-37-1 / 2-[(6,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 133740-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133740-37-1
Multi CAS
No
Molecular Formula
C26H44O8
Molecular Weight
484.600000
Exact Mass
484.303618
SMILES
CC1(C2CCC34CC(CCC3C2(CCC1O)C)C(C4)(COC5C(C(C(C(O5)CO)O)O)O)O)C
InChI
InChI=1S/C26H44O8/c1-23(2)16-6-9-25-10-14(4-5-17(25)24(16,3)8-7-18(23)28)26(32,12-25)13-33-22-21(31)20(30)19(29)15(11-27)34-22/h14-22,27-32H,4-13H2,1-3H3
InChIKey
KCTSUIMXVGYXPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
6
Molar refractivity
122.4
TPSA
139.84

LogP / Solubility

WLOGP
0.94
MLOGP
0.86
XLogP3
1.8
Consensus LogP
1.2
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

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)
-5.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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