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CAS 147850-78-0 Filic-3-en-25-al molecular structure lightbox
CAS RN: 147850-78-0

Filic-3-en-25-al

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS147850-78-0
  • Purity/Analytical Methods: >99.0%
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147850-78-0 / (3R,3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-11b-carbaldehyde

Standard CAS: 147850-78-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147850-78-0
Multi CAS
No
Molecular Formula
C30H48O
Molecular Weight
424.700000
Exact Mass
424.370516
SMILES
CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)C=O)C
InChI
InChI=1S/C30H48O/c1-20(2)22-11-12-23-27(22,5)15-16-29(7)25-13-14-26(4)21(3)9-8-10-24(26)30(25,19-31)18-17-28(23,29)6/h9,19-20,22-25H,8,10-18H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29-,30-/m1/s1
InChIKey
XMLIJDWARVQIHL-PVJFAIIUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
129.65
TPSA
17.07

LogP / Solubility

WLOGP
8.23
MLOGP
7.27
XLogP3
9
Consensus LogP
8.17
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.49
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)
0.53

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
8

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