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CAS 31282-07-2 (17R,19E,21alpha)-17-acetoxy-1,2,19,20-tetradehydro-1-demethylajmalan-21-yl beta-D-glucopyranoside molecular structure lightbox
CAS RN: 31282-07-2

(17R,19E,21alpha)-17-acetoxy-1,2,19,20-tetradehydro-1-demethylajmalan-21-yl beta-D-glucopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS31282-07-2
  • Purity/Analytical Methods: >99.0%
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31282-07-2 / [(1R,10S,12R,14R,16S,18R)-13-ethylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

Standard CAS: 31282-07-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31282-07-2
Multi CAS
Yes
Molecular Formula
C27H32N2O8
Molecular Weight
512.600000
Exact Mass
512.215866
InChI
InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1
InChIKey
OSJPGOJPRNTSHP-ICYIRATMSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
4
Molar refractivity
128.8
TPSA
141.28

LogP / Solubility

WLOGP
0.14
MLOGP
0.16
XLogP3
-0.2
Consensus LogP
0.03
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

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)
-5.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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