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CAS 137359-82-1 14,15-beta-dihydroxyklaineanone molecular structure lightbox
CAS RN: 137359-82-1

14,15-beta-dihydroxyklaineanone

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2 package records0 with current stock2 grade groups
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Batchno.20260607 5mg Out of stock 15 business days Inquiry
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Batchno.20251208 1mg Out of stock Inquiry
  • Product code: starshine_CAS137359-82-1
  • Purity/Analytical Methods: >99.0%
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137359-82-1 / (1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione

Standard CAS: 137359-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137359-82-1
Multi CAS
No
Molecular Formula
C20H28O8
Molecular Weight
396.400000
Exact Mass
396.178418
SMILES
C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@]1([C@H](C(=O)O4)O)O)C)C(=CC(=O)[C@H]3O)C)C)O)O
InChI
InChI=1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12+,13-,14+,15+,16-,18-,19+,20-/m0/s1
InChIKey
NWNMAVFXIRDAPM-RELKVJPISA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.8
H-bond acceptors
8
H-bond donors
5
Molar refractivity
94.6
TPSA
144.52

LogP / Solubility

WLOGP
-1.09
MLOGP
-0.93
XLogP3
-1
Consensus LogP
-1.01
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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