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CAS 82227-99-4 5α,8α-Epidioxyergost-6-en-3β-ol molecular structure lightbox
CAS RN: 82227-99-4

5α,8α-Epidioxyergost-6-en-3β-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82227-99-4
  • Purity/Analytical Methods: >99.0%
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82227-99-4 / (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

Standard CAS: 82227-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82227-99-4
Multi CAS
No
Molecular Formula
C28H46O3
Molecular Weight
430.700000
Exact Mass
430.344695
InChI
InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h15-16,18-24,29H,7-14,17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
InChIKey
AMMKCVYTIVZBCS-SSMQBEIBSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
124.18
TPSA
38.69

LogP / Solubility

WLOGP
6.7
MLOGP
5.92
XLogP3
7.5
Consensus LogP
6.71
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
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)
-0.59

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
10

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