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CAS 91174-19-5 Lucyoside B molecular structure lightbox
CAS RN: 91174-19-5

Lucyoside B

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Batchno.20260215 5mg Out of stock Inquiry
  • Product code: starshine_CAS91174-19-5
  • Purity/Analytical Methods: >99.0%
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91174-19-5 / [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 91174-19-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91174-19-5
Multi CAS
Yes
Molecular Formula
C42H68O15
Molecular Weight
813.000000
Exact Mass
812.455821
InChI
InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
InChIKey
ZUILGDNVKPMVIA-QDZACNFGSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
10
Molar refractivity
200.34
TPSA
256.29

LogP / Solubility

WLOGP
0.26
MLOGP
0.3
XLogP3
1.9
Consensus LogP
0.82
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6
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)
-7.5

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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