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CAS 209266-80-8 OKADAIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 209266-80-8

OKADAIC ACID SODIUM SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251012 25μg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS209266-80-8
  • Purity/Analytical Methods: >99.0%
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209266-80-8 / sodium (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate

Standard CAS: 209266-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209266-80-8
Multi CAS
No
Molecular Formula
C44H67NaO13
Molecular Weight
827.000000
Exact Mass
826.447936
SMILES
C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)[O-])O)O)C)O)O.[Na+]
InChI
InChI=1S/C44H68O13.Na/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42;/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49);/q;+1/p-1/b10-9+;/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-;/m1./s1
InChIKey
BYHIFOCTDVNQQT-GHIYGBLASA-M

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.84
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
4
Molar refractivity
204.99
TPSA
185.66

LogP / Solubility

WLOGP
0.88
MLOGP
0.85
XLogP3
0.88
Consensus LogP
0.87
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

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)
-7.14

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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