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CAS 117723-27-0 5H-Tribenzo[a,f,k]trindene-2,3,7,8,12,13-hexol, 10,15-dihydro- molecular structure lightbox
CAS RN: 117723-27-0

5H-Tribenzo[a,f,k]trindene-2,3,7,8,12,13-hexol, 10,15-dihydro-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250617 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS117723-27-0
  • Purity/Analytical Methods: >99.0%
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117723-27-0 / heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,6,14,15,23,24-hexol

10,15-Dihydro-5H-tribenzo[a,f,k]trindene-2,3,7,8,12,13-hexol | 10,15-Dihydro-5H-diindeno[1,2-a:1',2'-c]fluorene-2,3,7,8,12,13-hexaol | CS-0170436

Standard CAS: 117723-27-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117723-27-0
Multi CAS
No
Molecular Formula
C27H18O6
Molecular Weight
438.400000
Exact Mass
438.110338
SMILES
C1C2=CC(=C(C=C2C3=C4CC5=CC(=C(C=C5C4=C6CC7=CC(=C(C=C7C6=C31)O)O)O)O)O)O
InChI
InChI=1S/C27H18O6/c28-19-4-10-1-16-25(13(10)7-22(19)31)17-3-12-6-21(30)24(33)9-15(12)27(17)18-2-11-5-20(29)23(32)8-14(11)26(16)18/h4-9,28-33H,1-3H2
InChIKey
REZOJCSUIRIQRH-UHFFFAOYSA-N
Synonyms
10,15-Dihydro-5H-tribenzo[a,f,k]trindene-2,3,7,8,12,13-hexol 10,15-Dihydro-5H-diindeno[1,2-a:1',2'-c]fluorene-2,3,7,8,12,13-hexaol CS-0170436 H41903

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.11
H-bond acceptors
6
H-bond donors
6
Molar refractivity
121.16
TPSA
121.38

LogP / Solubility

WLOGP
4.63
MLOGP
4.11
XLogP3
4.7
Consensus LogP
4.48
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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