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CAS 157408-08-7 BACOSIDE A3(P) molecular structure lightbox
CAS RN: 157408-08-7

BACOSIDE A3(P)

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251003 100mg In stock Shanghai Inquiry
Batchno.20250106 10mg In stock Shanghai Inquiry
Batchno.20260501 1mg In stock Shanghai Inquiry
Batchno.20250114 25mg In stock Shanghai Inquiry
Batchno.20251004 50mg In stock Shanghai Inquiry
Batchno.20260225 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS157408-08-7
  • Purity/Analytical Methods: >99.0%
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157408-08-7 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 157408-08-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157408-08-7
Multi CAS
No
Molecular Formula
C47H76O18
Molecular Weight
929.100000
Exact Mass
928.503166
SMILES
CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)(C)O)C
InChI
InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1
InChIKey
CDEVGTJBRPBOPH-INTDMYAHSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.96
Rotatable bonds
10
H-bond acceptors
18
H-bond donors
10
Molar refractivity
224.83
TPSA
276.14

LogP / Solubility

WLOGP
-0.03
MLOGP
0.06
XLogP3
2.1
Consensus LogP
0.71
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
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)
-8.41

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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