CAS RN: 88866-99-3
Sprengerinin A
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS88866-99-3
- Purity/Analytical Methods: >99.0%
88866-99-3 / (2S,3R,4S,5R)-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'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
Basic Information
CAS
88866-99-3
Multi CAS
Yes
Molecular Formula
C38H60O12
Molecular Weight
708.900000
Exact Mass
708.408477
InChI
InChI=1S/C38H60O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-32(44)30(42)33(27(15-39)48-35)49-34-31(43)29(41)25(40)17-45-34/h5,18-19,21-35,39-44H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+,37+,38-/m1/s1
InChIKey
SNJAEJPQJPMZDC-HVPTUOIESA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Fraction Csp3
0.95
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
6
Molar refractivity
176.96
TPSA
176.76
LogP / Solubility
WLOGP
2
MLOGP
1.82
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
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)
-5.62
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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