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CAS 125124-68-7 26-r-8-oxo-alpha-ocerin molecular structure lightbox
CAS RN: 125124-68-7

26-r-8-oxo-alpha-ocerin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250705 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125124-68-7
  • Purity/Analytical Methods: >99.0%
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125124-68-7 / (1R,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

Standard CAS: 125124-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125124-68-7
Multi CAS
No
Molecular Formula
C29H48O3
Molecular Weight
444.700000
Exact Mass
444.360345
SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=O)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
InChI
InChI=1S/C29H48O3/c1-18-8-12-22-26(2,3)24(31)14-16-28(22,6)19(18)9-10-20-21(30)11-13-23-27(4,5)25(32)15-17-29(20,23)7/h19-20,22-25,31-32H,1,8-17H2,2-7H3/t19-,20-,22-,23-,24-,25-,28+,29+/m0/s1
InChIKey
DVVFWIFZKRQOJA-YNGDVNFKSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
130.07
TPSA
57.53

LogP / Solubility

WLOGP
6.32
MLOGP
5.59
XLogP3
6
Consensus LogP
5.97
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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)
-0.95

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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