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CAS 388622-58-0 7-Dehydrocholesterol-25,26,26,26,27,27,27-d7 molecular structure lightbox
CAS RN: 388622-58-0

7-Dehydrocholesterol-25,26,26,26,27,27,27-d7

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260528 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS388622-58-0
  • Purity/Analytical Methods: >99.0%
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388622-58-0 / (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 388622-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
388622-58-0
Multi CAS
No
Molecular Formula
C27H44O
Molecular Weight
391.700000
Exact Mass
391.383153
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3,18D
InChIKey
UCTLRSWJYQTBFZ-UDEPUTHCSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.85
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.03
TPSA
20.23

LogP / Solubility

WLOGP
7.31
MLOGP
6.45
XLogP3
8
Consensus LogP
7.25
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
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)
0.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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