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CAS 27028-76-8 Solasurine, Analytical reference molecular structure lightbox
CAS RN: 27028-76-8

Solasurine, Analytical reference

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  • Product code: LINS889652
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27028-76-8 / (2R,3R,4S,5S,6R)-6-[[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-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-4-yl]oxymethyl]oxane-2,3,4,5-tetrol

Standard CAS: 27028-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27028-76-8
Multi CAS
No
Molecular Formula
C39H63NO11
Molecular Weight
721.900000
Exact Mass
721.440112
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)C)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)O)O)O)O)O)C)C)C)NC1
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)49-36-33(45)34(29(41)20(3)48-36)47-17-27-30(42)31(43)32(44)35(46)50-27/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
SGEKLQMLYWFVFY-VAVRQHLYSA-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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