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CAS 126060-09-1 6-O-Methylcerevisterol molecular structure lightbox
CAS RN: 126060-09-1

6-O-Methylcerevisterol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126060-09-1
  • Purity/Analytical Methods: >99.0%
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126060-09-1 / (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol

Standard CAS: 126060-09-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126060-09-1
Multi CAS
No
Molecular Formula
C29H48O3
Molecular Weight
444.700000
Exact Mass
444.360345
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)C
InChI
InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1
InChIKey
GQVCGTRDXSDAHC-KNXFMRPFSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
131.15
TPSA
49.69

LogP / Solubility

WLOGP
6.15
MLOGP
5.44
XLogP3
6.1
Consensus LogP
5.9
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
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)
-1.07

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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