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CAS 102934-42-9 b-D-Galactopyranoside, (3b,4a,16b)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 3-O-(2-O-acetyl-b-D-glucopyranosyl)-6-deoxy- molecular structure lightbox
CAS RN: 102934-42-9

b-D-Galactopyranoside, (3b,4a,16b)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 3-O-(2-O-acetyl-b-D-glucopyranosyl)-6-deoxy-

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  • Product code: starshine_CAS102934-42-9
  • Purity/Analytical Methods: >99.0%
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102934-42-9 / [2-[3,5-dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

2''-O-Acetylsaikosaponin a | [2-[3,5-Dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Standard CAS: 102934-42-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102934-42-9
Multi CAS
Yes
Molecular Formula
C44H70O14
Molecular Weight
823.000000
Exact Mass
822.476557
SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)OC(=O)C)O
InChI
InChI=1S/C44H70O14/c1-22-30(49)34(58-37-35(55-23(2)47)32(51)31(50)24(19-45)56-37)33(52)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3
InChIKey
SRKDRDBFLMDBPW-UHFFFAOYSA-N
Synonyms
2''-O-Acetylsaikosaponin a [2-[3,5-Dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
206.37
TPSA
214.06

LogP / Solubility

WLOGP
2.35
MLOGP
2.14
XLogP3
3.1
Consensus LogP
2.53
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
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)
-6.07

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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