![CAS 1253421-94-1 Periplogenin 3-[O-β-glucopyranosyl-(1→4)-β-sarmentopyranoside] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1253421-94-1.gif)
CAS RN: 1253421-94-1
Periplogenin 3-[O-β-glucopyranosyl-(1→4)-β-sarmentopyranoside]
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1253421-94-1
- Purity/Analytical Methods: >99.0%
1253421-94-1 / 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic Information
CAS
1253421-94-1
Multi CAS
No
Molecular Formula
C36H56O13
Molecular Weight
696.800000
Exact Mass
696.372092
SMILES
C[C@@H]1[C@@H]([C@H](C[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=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31+,32+,33-,34-,35+,36+/m1/s1
InChIKey
KWBPKUMWVXUSCA-LGEKFDLWSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Fraction Csp3
0.92
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
170.44
TPSA
193.83
LogP / Solubility
WLOGP
1.08
MLOGP
1.01
XLogP3
-0.4
Consensus LogP
0.56
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.92
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)
-6.2
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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