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CAS 20830-84-6 Leonloside D molecular structure lightbox
CAS RN: 20830-84-6

Leonloside D

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  • Product code: starshine_CAS20830-84-6
  • Purity/Analytical Methods: >99.0%
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20830-84-6 / [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 20830-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20830-84-6
Multi CAS
No
Molecular Formula
C59H96O27
Molecular Weight
1237.400000
Exact Mass
1236.613898
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C59H96O27/c1-24-34(63)38(67)43(72)50(79-24)85-47-28(20-61)81-48(46(75)41(47)70)77-21-29-36(65)40(69)45(74)52(83-29)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59)84-49-42(71)37(66)30(22-78-49)82-51-44(73)39(68)35(64)27(19-60)80-51/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
InChIKey
VQYKWDTZZCEBNL-HVDQNFNGSA-N

Computed Properties

Structural Parameters

Heavy atom count
86
Fraction Csp3
0.95
Rotatable bonds
14
H-bond acceptors
27
H-bond donors
16
Molar refractivity
289.43
TPSA
433.05

LogP / Solubility

WLOGP
-3.57
MLOGP
-3.02
XLogP3
-2.5
Consensus LogP
-3.03
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
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
No
Log Kp (skin permeation)
-12.8

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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