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CAS 182284-68-0 Liriopeside B molecular structure lightbox
CAS RN: 182284-68-0

Liriopeside B

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  • Product code: starshine_CAS182284-68-0
  • Purity/Analytical Methods: >99.0%
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182284-68-0 / [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Standard CAS: 182284-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182284-68-0
Multi CAS
No
Molecular Formula
C41H64O13
Molecular Weight
764.900000
Exact Mass
764.434692
SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC(=O)C)O)C)C)C)OC1
InChI
InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19-,20+,21-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+/m0/s1
InChIKey
KSIVGTKSVYIZEB-ZAVODWKASA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
13
H-bond donors
5
Molar refractivity
191.08
TPSA
182.83

LogP / Solubility

WLOGP
2.96
MLOGP
2.67
XLogP3
3.1
Consensus LogP
2.91
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-5.29

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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