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CAS 32449-98-2 (3beta,22alpha,25R)-spirosol-5-en-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside molecular structure lightbox
CAS RN: 32449-98-2

(3beta,22alpha,25R)-spirosol-5-en-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260523 10mg In stock Shanghai Inquiry
Batchno.20250815 25mg In stock Shanghai Inquiry
Batchno.20251227 50mg Out of stock Inquiry
Batchno.20250414 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINR886753
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32449-98-2 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-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]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 32449-98-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
32449-98-2
Multi CAS
Yes
Molecular Formula
C39H63NO11
Molecular Weight
721.900000
Exact Mass
721.440112
InChI
InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1
InChIKey
KRQDMAXNTWLTDZ-HCTICQNOSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.95
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
7
Molar refractivity
183.61
TPSA
179.56

LogP / Solubility

WLOGP
1.96
MLOGP
1.79
XLogP3
2.1
Consensus LogP
1.95
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.73

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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