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CAS 2446-63-1 3β-[(4-O-β-D-Glucopyranosyl-6-deoxy-L-galactopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide molecular structure lightbox
CAS RN: 2446-63-1

3β-[(4-O-β-D-Glucopyranosyl-6-deoxy-L-galactopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide

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  • Product code: starshine_CAS2446-63-1
  • Purity/Analytical Methods: >99.0%
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2446-63-1 / 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Standard CAS: 2446-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2446-63-1
Multi CAS
No
Molecular Formula
C35H54O13
Molecular Weight
682.800000
Exact Mass
682.356442
SMILES
C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29-,30?,31?,32-,33-,34+,35-/m0/s1
InChIKey
OQZGLOBKVNEEPK-HYYJYYHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.91
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
7
Molar refractivity
165.58
TPSA
204.83

LogP / Solubility

WLOGP
0.28
MLOGP
0.3
XLogP3
0.5
Consensus LogP
0.36
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-6.69

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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