![CAS 77573-43-4 (6R)-6,6aβ,7aβ,8,9,12,12a,12bβ-Octahydro-12α,12aα-dihydroxy-2,2,7,7,9β,11-hexamethyl-7H-6β,9aβ-methano-4H-cyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d]-1,3-dioxin-13-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/77573-43-4.gif)
CAS RN: 77573-43-4
(6R)-6,6aβ,7aβ,8,9,12,12a,12bβ-Octahydro-12α,12aα-dihydroxy-2,2,7,7,9β,11-hexamethyl-7H-6β,9aβ-methano-4H-cyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d]-1,3-dioxin-13-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS77573-43-4
- Purity/Analytical Methods: >99.0%
77573-43-4 / 4,5-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
Basic Information
CAS
77573-43-4
Multi CAS
Yes
Molecular Formula
C23H32O5
Molecular Weight
388.500000
Exact Mass
388.224974
InChI
InChI=1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)25)8-13-10-27-21(5,6)28-19(13)23(22,26)17(11)24/h8-9,12,14-17,19,24,26H,7,10H2,1-6H3/t12?,14-,15?,16?,17?,19-,22-,23?/m0/s1
InChIKey
ONMDPPVVEFWDOD-KULQOCSNSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.78
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.17
TPSA
75.99
LogP / Solubility
WLOGP
2.61
MLOGP
2.32
XLogP3
1.2
Consensus LogP
2.04
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23
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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