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CAS 16844-71-6 FRIEDELAN-3BETA-OL molecular structure lightbox
CAS RN: 16844-71-6

FRIEDELAN-3BETA-OL

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7 package records6 with current stock2 grade groups
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Batchno.20260430 10mg In stock Inquiry
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  • Product code: starshine_CAS16844-71-6
  • Purity/Analytical Methods: >99.0%
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16844-71-6 / (3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol

Standard CAS: 16844-71-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16844-71-6
Multi CAS
No
Molecular Formula
C30H52O
Molecular Weight
428.700000
Exact Mass
428.401816
SMILES
C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O
InChI
InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
InChIKey
XCDQFROEGGNAER-PFOIMGGJSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
130.74
TPSA
20.23

LogP / Solubility

WLOGP
8.25
MLOGP
7.29
XLogP3
10.1
Consensus LogP
8.55
Log S (ESOL)
-7.69
Class (ESOL)
Insoluble
Log S (Ali)
-9.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.29
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)
0.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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