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CAS 290821-39-5 CiMiraceMoside D molecular structure lightbox
CAS RN: 290821-39-5

CiMiraceMoside D

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6 package records1 with current stock2 grade groups
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Batchno.20250112 5mg / 10mg / 25mg / 50mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS290821-39-5
  • Purity/Analytical Methods: >99.0%
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290821-39-5 / [(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate

Standard CAS: 290821-39-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
290821-39-5
Multi CAS
Yes
Molecular Formula
C37H58O11
Molecular Weight
678.800000
Exact Mass
678.397913
InChI
InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChIKey
HZIBYJCDCHVSPK-RKUDFBBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.97
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
5
Molar refractivity
169.78
TPSA
164.37

LogP / Solubility

WLOGP
2.66
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.65
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
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
Yes
Log Kp (skin permeation)
-4.97

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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