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CAS 1800029-50-8 Cynanoside F molecular structure lightbox
CAS RN: 1800029-50-8

Cynanoside F

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Batchno.20250602 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1800029-50-8
  • Purity/Analytical Methods: >99.0%
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1800029-50-8 / (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

Standard CAS: 1800029-50-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1800029-50-8
Multi CAS
No
Molecular Formula
C41H62O15
Molecular Weight
794.900000
Exact Mass
794.408871
SMILES
C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O
InChI
InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20-,21-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,40+,41+/m1/s1
InChIKey
BRAQGYOYQRQKSH-QDSGIGJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.88
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
3
Molar refractivity
194.24
TPSA
179.29

LogP / Solubility

WLOGP
3
MLOGP
2.72
XLogP3
1.8
Consensus LogP
2.51
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.28
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
Yes
Log Kp (skin permeation)
-5.44

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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