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CAS 77658-45-8 ent-9-Hydroxy-15-oxo-19-kauraic acid molecular structure lightbox
CAS RN: 77658-45-8

ent-9-Hydroxy-15-oxo-19-kauraic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS77658-45-8
  • Purity/Analytical Methods: >99.0%
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77658-45-8 / (1R,4S,5R,9R,10R,13R,14R)-10-hydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 77658-45-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77658-45-8
Multi CAS
Yes
Molecular Formula
C20H30O4
Molecular Weight
334.400000
Exact Mass
334.214409
InChI
InChI=1S/C20H30O4/c1-12-13-5-10-20(24)18(3)8-4-7-17(2,16(22)23)14(18)6-9-19(20,11-13)15(12)21/h12-14,24H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14-,17-,18-,19+,20-/m1/s1
InChIKey
KMVZHTJBTBTQAN-FSQOVGCKSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.32
TPSA
74.6

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
2.9
Consensus LogP
3.11
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
9.5

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