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CAS 261767-91-3 V molecular structure lightbox
CAS RN: 261767-91-3

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  • Product code: starshine_CAS261767-91-3
  • Purity/Analytical Methods: >99.0%
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261767-91-3 / [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 261767-91-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
261767-91-3
Multi CAS
Yes
Molecular Formula
C65H106O30
Molecular Weight
1367.500000
Exact Mass
1366.676892
InChI
InChI=1S/C65H106O30/c1-25-36(69)41(74)45(78)54(86-25)92-50-31(22-67)89-53(48(81)44(50)77)85-24-32-40(73)43(76)47(80)56(90-32)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)91-58-52(38(71)29(68)23-84-58)94-57-49(82)51(37(70)26(2)87-57)93-55-46(79)42(75)39(72)30(21-66)88-55/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,65-/m0/s1
InChIKey
AGNAAINECZAUIZ-TZKIKZJCSA-N

Computed Properties

Structural Parameters

Heavy atom count
95
Fraction Csp3
0.95
Rotatable bonds
15
H-bond acceptors
30
H-bond donors
17
Molar refractivity
319.24
TPSA
471.74

LogP / Solubility

WLOGP
-3.69
MLOGP
-3.11
XLogP3
-2.3
Consensus LogP
-3.03
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
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)
-13.68

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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