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CAS 78887-48-6 CHOLESTEROL-3,4-13C2 molecular structure lightbox
CAS RN: 78887-48-6

CHOLESTEROL-3,4-13C2

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2 package records2 with current stock1 grade group
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Batchno.20260325 1mg In stock Inquiry
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  • Product code: starshine_CAS78887-48-6
  • Purity/Analytical Methods: >99.0%
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78887-48-6 / (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 78887-48-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78887-48-6
Multi CAS
Yes
Molecular Formula
C27H46O
Molecular Weight
388.600000
Exact Mass
388.361576
InChI
InChI=1S/C27H46O/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i17+1,21+1
InChIKey
HVYWMOMLDIMFJA-WKKCFSIESA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.05
TPSA
20.23

LogP / Solubility

WLOGP
7.39
MLOGP
6.52
XLogP3
8.7
Consensus LogP
7.54
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.91
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)
0.17

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

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