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CAS 349553-97-5 7BETA-HYDROXYCHOLESTEROL-25,26,26,26,27,27,27-D7 molecular structure lightbox
CAS RN: 349553-97-5

7BETA-HYDROXYCHOLESTEROL-25,26,26,26,27,27,27-D7

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Batchno.20250516 1mg In stock Inquiry
  • Product code: starshine_CAS349553-97-5
  • Purity/Analytical Methods: >99.0%
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349553-97-5 / (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

Standard CAS: 349553-97-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
349553-97-5
Multi CAS
Yes
Molecular Formula
C27H46O2
Molecular Weight
409.700000
Exact Mass
409.393718
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1/i1D3,2D3,17D
InChIKey
OYXZMSRRJOYLLO-SVAMASIOSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
120.44
TPSA
40.46

LogP / Solubility

WLOGP
6.36
MLOGP
5.62
XLogP3
7.4
Consensus LogP
6.46
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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)
-0.66

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
7.5

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