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CAS 27994-11-2 CIMIGENOL 3-O-BETA-D-XYLOPYRANOSIDE molecular structure lightbox
CAS RN: 27994-11-2

CIMIGENOL 3-O-BETA-D-XYLOPYRANOSIDE

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5 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260616 10mg In stock Shanghai Inquiry
Batchno.20260604 25mg Out of stock Inquiry
Batchno.20260420 50mg Out of stock Inquiry
Batchno.20251030 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250205 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS27994-11-2
  • Purity/Analytical Methods: >99.0%
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27994-11-2 / (2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

Standard CAS: 27994-11-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27994-11-2
Multi CAS
Yes
Molecular Formula
C35H56O9
Molecular Weight
620.800000
Exact Mass
620.392433
InChI
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
InChIKey
BTPYUWOBZFGKAI-XYGBCAHESA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
158.85
TPSA
138.07

LogP / Solubility

WLOGP
3.12
MLOGP
2.8
XLogP3
3.7
Consensus LogP
3.21
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
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)
-4.29

Drug-likeness / Medicinal Chemistry

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

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