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CAS 184686-03-1 Solagenin 6-O-β-D-quinovopyranoside molecular structure lightbox
CAS RN: 184686-03-1

Solagenin 6-O-β-D-quinovopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS184686-03-1
  • Purity/Analytical Methods: >99.0%
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184686-03-1 / (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,18S,19S)-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one

Standard CAS: 184686-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184686-03-1
Multi CAS
No
Molecular Formula
C33H52O8
Molecular Weight
576.800000
Exact Mass
576.366219
SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CCC(=O)C6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)C)OC1
InChI
InChI=1S/C33H52O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-18,20-30,35-37H,6-15H2,1-5H3/t16-,17-,18+,20+,21-,22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32-,33+/m0/s1
InChIKey
SNQSUOCXDNPQFU-KJPDCRPOSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.97
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
149.34
TPSA
114.68

LogP / Solubility

WLOGP
3.82
MLOGP
3.41
XLogP3
3.6
Consensus LogP
3.61
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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