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CAS 68027-14-5 V molecular structure lightbox
CAS RN: 68027-14-5

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  • Product code: starshine_CAS68027-14-5
  • Purity/Analytical Methods: >99.0%
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68027-14-5 / [(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,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 68027-14-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68027-14-5
Multi CAS
Yes
Molecular Formula
C65H106O31
Molecular Weight
1383.500000
Exact Mass
1382.671807
InChI
InChI=1S/C65H106O31/c1-25-36(69)41(74)46(79)54(87-25)94-51-30(21-67)90-53(50(83)45(51)78)85-22-31-39(72)44(77)49(82)57(91-31)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)93-58-52(95-55-47(80)42(75)37(70)26(2)88-55)40(73)32(23-86-58)92-56-48(81)43(76)38(71)29(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/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-,61-,62-,63+,64+,65-/m0/s1
InChIKey
OTQUUEGQKWTQTA-FSPLGDHVSA-N

Computed Properties

Structural Parameters

Heavy atom count
96
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
31
H-bond donors
18
Molar refractivity
320.65
TPSA
491.97

LogP / Solubility

WLOGP
-4.72
MLOGP
-4.01
XLogP3
-3.5
Consensus LogP
-4.08
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
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)
-14.51

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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