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CAS 849758-42-5 Deapi-platycoside E molecular structure lightbox
CAS RN: 849758-42-5

Deapi-platycoside E

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250228 10mg In stock Shanghai Inquiry
Batchno.20250114 1mg In stock Shanghai Inquiry
Batchno.20251123 25mg Out of stock Inquiry
Batchno.20260612 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS849758-42-5
  • Purity/Analytical Methods: >99.0%
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849758-42-5 / [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 849758-42-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
849758-42-5
Multi CAS
Yes
Molecular Formula
C64H104O34
Molecular Weight
1417.500000
Exact Mass
1416.640900
InChI
InChI=1S/C64H104O34/c1-23-49(95-54-44(81)35(72)27(69)17-87-54)43(80)48(85)55(91-23)96-50-36(73)28(70)18-88-57(50)98-58(86)64-12-11-59(2,3)13-25(64)24-7-8-32-60(4)14-26(68)51(63(21-66,22-67)33(60)9-10-61(32,5)62(24,6)15-34(64)71)97-56-47(84)42(79)39(76)31(94-56)20-90-53-46(83)41(78)38(75)30(93-53)19-89-52-45(82)40(77)37(74)29(16-65)92-52/h7,23,25-57,65-85H,8-22H2,1-6H3/t23-,25-,26-,27+,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-,60+,61+,62+,64+/m0/s1
InChIKey
UTBMWMLXRNXHHQ-ONYRRNLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Fraction Csp3
0.95
Rotatable bonds
17
H-bond acceptors
34
H-bond donors
21
Molar refractivity
320.25
TPSA
552.66

LogP / Solubility

WLOGP
-8.19
MLOGP
-7.07
XLogP3
-6.8
Consensus LogP
-7.35
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
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)
-17.18

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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