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CAS 1323952-04-0 14β,16β-Dihydroxy-3β-(β-D-glucopyranosyloxy)-5α-bufa-20,22-dienolide molecular structure lightbox
CAS RN: 1323952-04-0

14β,16β-Dihydroxy-3β-(β-D-glucopyranosyloxy)-5α-bufa-20,22-dienolide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1323952-04-0
  • Purity/Analytical Methods: >99.0%
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1323952-04-0 / 5-[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

Standard CAS: 1323952-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1323952-04-0
Multi CAS
No
Molecular Formula
C30H44O10
Molecular Weight
564.700000
Exact Mass
564.293448
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=COC(=O)C=C5)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C30H44O10/c1-28-9-7-17(39-27-26(36)25(35)24(34)21(13-31)40-27)11-16(28)4-5-19-18(28)8-10-29(2)23(20(32)12-30(19,29)37)15-3-6-22(33)38-14-15/h3,6,14,16-21,23-27,31-32,34-37H,4-5,7-13H2,1-2H3/t16-,17-,18-,19+,20-,21+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1
InChIKey
QIVAZRNVKKOUNT-WQXIAEFUSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
140.94
TPSA
170.05

LogP / Solubility

WLOGP
1.04
MLOGP
0.96
XLogP3
0.9
Consensus LogP
0.97
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-5.43

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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