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CAS 89130-86-9 Betulin caffeate molecular structure lightbox
CAS RN: 89130-86-9

Betulin caffeate

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS89130-86-9
  • Purity/Analytical Methods: >99.0%
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89130-86-9 / [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 89130-86-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89130-86-9
Multi CAS
Yes
Molecular Formula
C39H56O5
Molecular Weight
604.900000
Exact Mass
604.412775
InChI
InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
InChIKey
VOQSZICWRNPAMF-IUGYEWCASA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
174.74
TPSA
86.99

LogP / Solubility

WLOGP
8.67
MLOGP
7.68
XLogP3
10.2
Consensus LogP
8.85
Log S (ESOL)
-8.82
Class (ESOL)
Insoluble
Log S (Ali)
-10.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.25

Drug-likeness / Medicinal Chemistry

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

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