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CAS 35959-05-8 3-Hydroxy-11-ursen-28,13-olide molecular structure lightbox
CAS RN: 35959-05-8

3-Hydroxy-11-ursen-28,13-olide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS35959-05-8
  • Purity/Analytical Methods: >99.0%
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35959-05-8 / (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one

Standard CAS: 35959-05-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35959-05-8
Multi CAS
Yes
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
InChI
InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20?,21?,22+,23?,26+,27-,28+,29+,30+/m1/s1
InChIKey
UVBLDLGZDSGCSN-MWOWFCOASA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
130.24
TPSA
46.53

LogP / Solubility

WLOGP
6.54
MLOGP
5.79
XLogP3
7.2
Consensus LogP
6.51
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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