[email protected]
CAS 104109-34-4 6″-O-Acetylsaikosaponin b3 molecular structure lightbox
CAS RN: 104109-34-4

6″-O-Acetylsaikosaponin b3

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104109-34-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104109-34-4 / [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

6??-O-Acetylsaikosaponin b3 | orb1680772 | 6 inverted exclamation marka-O-ACETYLSAIKOSAPONIN B3

Standard CAS: 104109-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104109-34-4
Multi CAS
No
Molecular Formula
C45H74O15
Molecular Weight
855.100000
Exact Mass
854.502772
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)O
InChI
InChI=1S/C45H74O15/c1-22-31(50)36(60-38-34(53)33(52)32(51)27(58-38)19-56-23(2)48)35(54)39(57-22)59-30-11-12-41(5)28(42(30,6)20-46)10-13-43(7)37(41)26(55-9)16-24-25-17-40(3,4)14-15-45(25,21-47)29(49)18-44(24,43)8/h16,22,25-39,46-47,49-54H,10-15,17-21H2,1-9H3/t22-,25+,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39+,41+,42+,43-,44-,45-/m1/s1
InChIKey
YWFIVTGCHSKNBH-USPJHGJQSA-N
Synonyms
6??-O-Acetylsaikosaponin b3 orb1680772 6 inverted exclamation marka-O-ACETYLSAIKOSAPONIN B3 AKOS040763060 F94139

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.93
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
8
Molar refractivity
214.52
TPSA
234.29

LogP / Solubility

WLOGP
1.96
MLOGP
1.8
XLogP3
2.5
Consensus LogP
2.09
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
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)
-6.55

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

Customers Also Viewed

Get In Touch

Contact Us