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CAS 67884-05-3 Deapi-platycodin D3 molecular structure lightbox
CAS RN: 67884-05-3

Deapi-platycodin D3

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251111 10mg In stock Shanghai, Shandong Inquiry
Batchno.20250115 50mg In stock Shanghai Inquiry
Batchno.20250112 5mg Out of stock Inquiry
  • Product code: starshine_CAS67884-05-3
  • Purity/Analytical Methods: >99.0%
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67884-05-3 / [(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-(hydroxymethyl)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: 67884-05-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67884-05-3
Multi CAS
Yes
Molecular Formula
C58H94O29
Molecular Weight
1255.300000
Exact Mass
1254.588077
InChI
InChI=1S/C58H94O29/c1-22-44(84-48-40(73)33(66)26(63)17-78-48)39(72)43(76)49(81-22)85-45-34(67)27(64)18-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(62)46(57(20-60,21-61)31(54)9-10-55(30,5)56(23,6)15-32(58)65)86-50-42(75)38(71)36(69)29(83-50)19-80-47-41(74)37(70)35(68)28(16-59)82-47/h7,22,24-51,59-76H,8-21H2,1-6H3/t22-,24-,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-,54+,55+,56+,58+/m0/s1
InChIKey
QDTKFVBGHXCISC-UEZGXTIOSA-N

Computed Properties

Structural Parameters

Heavy atom count
87
Fraction Csp3
0.95
Rotatable bonds
14
H-bond acceptors
29
H-bond donors
18
Molar refractivity
287.62
TPSA
473.51

LogP / Solubility

WLOGP
-6.02
MLOGP
-5.17
XLogP3
-4.6
Consensus LogP
-5.26
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
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)
-14.65

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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