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CAS 67884-03-1 platycodin D3 molecular structure lightbox
CAS RN: 67884-03-1

platycodin D3

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  • Product code: starshine_CAS67884-03-1
  • Purity/Analytical Methods: >99.0%
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67884-03-1 / [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-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: 67884-03-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67884-03-1
Multi CAS
Yes
Molecular Formula
C63H102O33
Molecular Weight
1387.500000
Exact Mass
1386.630336
InChI
InChI=1S/C63H102O33/c1-24-45(92-51-44(81)46(29(70)18-85-51)93-55-48(82)62(84,22-67)23-88-55)40(77)43(80)52(89-24)94-47-35(72)28(69)17-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(68)49(61(20-65,21-66)33(58)9-10-59(32,5)60(25,6)15-34(63)71)95-53-42(79)39(76)37(74)31(91-53)19-87-50-41(78)38(75)36(73)30(16-64)90-50/h7,24,26-55,64-82,84H,8-23H2,1-6H3
InChIKey
XHKCYIRZWRRXNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
96
Fraction Csp3
0.95
Rotatable bonds
17
H-bond acceptors
33
H-bond donors
20
Molar refractivity
314.26
TPSA
532.43

LogP / Solubility

WLOGP
-7.55
MLOGP
-6.51
XLogP3
-5.9
Consensus LogP
-6.65
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-16.55

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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