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CAS 65247-27-0 arvenin I molecular structure lightbox
CAS RN: 65247-27-0

arvenin I

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  • Product code: starshine_CAS65247-27-0
  • Purity/Analytical Methods: >99.0%
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65247-27-0 / [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate

Standard CAS: 65247-27-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65247-27-0
Multi CAS
Yes
Molecular Formula
C38H56O13
Molecular Weight
720.800000
Exact Mass
720.372092
InChI
InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
InChIKey
PQOVWWZVVIGRPP-BBANTJNRSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.79
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
6
Molar refractivity
180.4
TPSA
217.35

LogP / Solubility

WLOGP
1.32
MLOGP
1.23
XLogP3
1
Consensus LogP
1.18
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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