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CAS 66656-92-6 esculentoside H molecular structure lightbox
CAS RN: 66656-92-6

esculentoside H

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  • Product code: starshine_CAS66656-92-6
  • Purity/Analytical Methods: >99.0%
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66656-92-6 / 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

Standard CAS: 66656-92-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66656-92-6
Multi CAS
Yes
Molecular Formula
C48H76O21
Molecular Weight
989.100000
Exact Mass
988.487909
InChI
InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23+,24-,25-,26-,27?,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,43-,44+,45+,46-,47-,48+/m1/s1
InChIKey
UQCUBQIHIKJPHI-IEGHAIBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Fraction Csp3
0.92
Rotatable bonds
10
H-bond acceptors
21
H-bond donors
12
Molar refractivity
233.31
TPSA
341.51

LogP / Solubility

WLOGP
-2.12
MLOGP
-1.77
XLogP3
-1
Consensus LogP
-1.63
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.53
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)
-10.26

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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