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CAS 54980-22-2 PHYSALIN D molecular structure lightbox
CAS RN: 54980-22-2

PHYSALIN D

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260106 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS54980-22-2
  • Purity/Analytical Methods: >99.0%
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54980-22-2 / 5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

Standard CAS: 54980-22-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
54980-22-2
Multi CAS
Yes
Molecular Formula
C28H32O11
Molecular Weight
544.500000
Exact Mass
544.194462
InChI
InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27-,28-/m0/s1
InChIKey
DUGJJSWZRHBJJK-IGRMCQLTSA-N

Physical Properties

Melting Point
286 - 287 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.79
H-bond acceptors
11
H-bond donors
3
Molar refractivity
125.2
TPSA
165.89

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.2
XLogP3
-0.8
Consensus LogP
-0.43
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-6.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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