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CAS 20300-44-1 3β-(α-L-Rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide molecular structure lightbox
CAS RN: 20300-44-1

3β-(α-L-Rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS20300-44-1
  • Purity/Analytical Methods: >99.0%
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20300-44-1 / (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Standard CAS: 20300-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20300-44-1
Multi CAS
No
Molecular Formula
C30H42O10
Molecular Weight
562.600000
Exact Mass
562.277798
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O
InChI
InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28-,29-,30-/m0/s1
InChIKey
HNNFRQFXBWSJBX-MTUTWWBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
139.98
TPSA
166.89

LogP / Solubility

WLOGP
1.39
MLOGP
1.26
XLogP3
-0.1
Consensus LogP
0.85
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly 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)
-5.17

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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