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CAS 168009-91-4 achyranthoside D molecular structure lightbox
CAS RN: 168009-91-4

achyranthoside D

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  • Product code: starshine_CAS168009-91-4
  • Purity/Analytical Methods: >99.0%
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168009-91-4 / 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Standard CAS: 168009-91-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
168009-91-4
Multi CAS
No
Molecular Formula
C53H82O25
Molecular Weight
1119.200000
Exact Mass
1118.514518
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI
InChI=1S/C53H82O25/c1-48(2)14-16-53(47(70)78-45-35(63)33(61)31(59)25(20-55)73-45)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)74-46-40(77-44-34(62)32(60)30(58)24(19-54)72-44)38(36(64)39(76-46)42(68)69)75-43(37(65)41(66)67)71-21-29(56)57/h8,23-28,30-40,43-46,54-55,58-65H,9-21H2,1-7H3,(H,56,57)(H,66,67)(H,68,69)
InChIKey
VYVPIFXAYNIMKK-UHFFFAOYSA-N

Physical Properties

Melting Point
205 - 206 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
78
Fraction Csp3
0.89
Rotatable bonds
16
H-bond acceptors
22
H-bond donors
13
Molar refractivity
260.61
TPSA
405.11

LogP / Solubility

WLOGP
-0.87
MLOGP
-0.66
XLogP3
1.8
Consensus LogP
0.09
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
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)
-10.16

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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