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CAS 77949-42-9 11α-Acetoxy-7α,20-epoxy-6β,7-dihydroxykaur-16-en-15-one molecular structure lightbox
CAS RN: 77949-42-9

11α-Acetoxy-7α,20-epoxy-6β,7-dihydroxykaur-16-en-15-one

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250227 5mg Out of stock 30 business days Inquiry
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Batchno.20251104 5mg Out of stock Inquiry
  • Product code: starshine_CAS77949-42-9
  • Purity/Analytical Methods: >99.0%
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77949-42-9 / [(1S,2S,3R,5S,8S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

Standard CAS: 77949-42-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77949-42-9
Multi CAS
Yes
Molecular Formula
C22H30O6
Molecular Weight
390.500000
Exact Mass
390.204239
InChI
InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1
InChIKey
VLCMAXYGZMNIMT-HFMLIDFKSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.81
TPSA
93.06

LogP / Solubility

WLOGP
1.98
MLOGP
1.76
XLogP3
1.8
Consensus LogP
1.85
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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