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CAS 68144-21-8 (3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-D-galactopyranosyl-(1-2)-O-[O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)]-alpha-L-arabinopyranoside molecular structure lightbox
CAS RN: 68144-21-8

(3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-D-galactopyranosyl-(1-2)-O-[O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)]-alpha-L-arabinopyranoside

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2 package records0 with current stock2 grade groups
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Batchno.20250315 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS68144-21-8
  • Purity/Analytical Methods: >99.0%
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68144-21-8 / 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 68144-21-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68144-21-8
Multi CAS
Yes
Molecular Formula
C52H84O21
Molecular Weight
1045.200000
Exact Mass
1044.550510
InChI
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3
InChIKey
OAVAUZCEOWCYCC-UHFFFAOYSA-N

Physical Properties

Melting Point
222 - 225 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.96
Rotatable bonds
10
H-bond acceptors
21
H-bond donors
11
Molar refractivity
250.05
TPSA
314.83

LogP / Solubility

WLOGP
-0.54
MLOGP
-0.38
XLogP3
0.5
Consensus LogP
-0.14
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
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)
-9.48

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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