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CAS 20311-51-7 Solamargine molecular structure lightbox
CAS RN: 20311-51-7

Solamargine

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8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260524 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
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Batchno.20251113 100mg In stock Shanghai Inquiry
Batchno.20260504 10mg In stock Shanghai Inquiry
Batchno.20260612 1mg In stock Shanghai, Tianjin Inquiry
Batchno.20250515 250mg Out of stock Inquiry
Batchno.20260614 25mg In stock Shanghai Inquiry
Batchno.20250430 50mg In stock Shanghai Inquiry
Batchno.20250419 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS20311-51-7
  • Purity/Analytical Methods: >99.0%
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20311-51-7 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 20311-51-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20311-51-7
Multi CAS
No
Molecular Formula
C45H73NO15
Molecular Weight
868.100000
Exact Mass
867.498021
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]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
InChI
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChIKey
MBWUSSKCCUMJHO-ZGXDEBHDSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Fraction Csp3
0.96
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
9
Molar refractivity
214.83
TPSA
238.48

LogP / Solubility

WLOGP
0.81
MLOGP
0.8
XLogP3
1.1
Consensus LogP
0.9
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
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)
-7.44

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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