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CAS 27127-79-3 Thevetin molecular structure lightbox
CAS RN: 27127-79-3

Thevetin

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  • Product code: starshine_CAS27127-79-3
  • Purity/Analytical Methods: >99.0%
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27127-79-3 / 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Standard CAS: 27127-79-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27127-79-3
Multi CAS
No
Molecular Formula
C42H66O18
Molecular Weight
859.000000
Exact Mass
858.424915
SMILES
C[C@H]1[C@@H]([C@H](C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34?,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1
InChIKey
GZVMBXDQUQRICT-JRNROVQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.93
Rotatable bonds
10
H-bond acceptors
18
H-bond donors
9
Molar refractivity
203
TPSA
272.98

LogP / Solubility

WLOGP
-1.24
MLOGP
-1.01
XLogP3
-1.6
Consensus LogP
-1.28
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

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)
-8.84

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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