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CAS 214150-74-0 1-Decarboxy-3-oxo-ceathic acid molecular structure lightbox
CAS RN: 214150-74-0

1-Decarboxy-3-oxo-ceathic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251230 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS214150-74-0
  • Purity/Analytical Methods: >99.0%
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214150-74-0 / (1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

Standard CAS: 214150-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214150-74-0
Multi CAS
No
Molecular Formula
C29H44O3
Molecular Weight
440.700000
Exact Mass
440.329045
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC(=O)C5(C)C)C)C)C(=O)O
InChI
InChI=1S/C29H44O3/c1-17(2)18-10-13-29(24(31)32)15-14-27(6)19(23(18)29)8-9-21-26(5)16-22(30)25(3,4)20(26)11-12-28(21,27)7/h18-21,23H,1,8-16H2,2-7H3,(H,31,32)/t18-,19+,20-,21+,23+,26-,27+,28+,29-/m0/s1
InChIKey
NUDCZUBEFGYVSS-RSICVRGJSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
126.99
TPSA
54.37

LogP / Solubility

WLOGP
6.91
MLOGP
6.11
XLogP3
7.5
Consensus LogP
6.84
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
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)
-0.5

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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