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CAS 68051-23-0 Platyconic acid A molecular structure lightbox
CAS RN: 68051-23-0

Platyconic acid A

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Batchno.20250501 1mg / 5mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS68051-23-0
  • Purity/Analytical Methods: >99.0%
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68051-23-0 / (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(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]oxycarbonyl-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Standard CAS: 68051-23-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68051-23-0
Multi CAS
Yes
Molecular Formula
C57H90O29
Molecular Weight
1239.300000
Exact Mass
1238.556777
InChI
InChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/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-,52+,53+,54+,55+,56+,57+/m0/s1
InChIKey
MMBAMPXMNQQFQO-JQIGHYGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
86
Fraction Csp3
0.93
Rotatable bonds
14
H-bond acceptors
28
H-bond donors
17
Molar refractivity
282.18
TPSA
470.35

LogP / Solubility

WLOGP
-5.29
MLOGP
-4.53
XLogP3
-3.8
Consensus LogP
-4.54
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
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)
-14.03

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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