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CAS 354553-35-8 Caraphel A molecular structure lightbox
CAS RN: 354553-35-8

Caraphel A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250422 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS354553-35-8
  • Purity/Analytical Methods: >99.0%
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354553-35-8 / (10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol

Standard CAS: 354553-35-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
354553-35-8
Multi CAS
Yes
Molecular Formula
C42H28O9
Molecular Weight
676.700000
Exact Mass
676.173332
InChI
InChI=1S/C42H28O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-38,40-41,43-48H/t37-,38+,40+,41-/m1/s1
InChIKey
ULEJGXIKBFHUOY-PIQPXYRBSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
39
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
6
Molar refractivity
186.82
TPSA
152.98

LogP / Solubility

WLOGP
8.84
MLOGP
7.84
XLogP3
7.5
Consensus LogP
8.06
Log S (ESOL)
-9.98
Class (ESOL)
Insoluble
Log S (Ali)
-11.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.57

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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