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CAS 1287220-29-4 Eucamalduside A molecular structure lightbox
CAS RN: 1287220-29-4

Eucamalduside A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1287220-29-4
  • Purity/Analytical Methods: >99.0%
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1287220-29-4 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

Standard CAS: 1287220-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1287220-29-4
Multi CAS
No
Molecular Formula
C26H32O11
Molecular Weight
520.500000
Exact Mass
520.194462
SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O)O)O)O
InChI
InChI=1S/C26H32O11/c1-5-26(4,33)8-6-7-13(2)24(32)34-12-19-21(29)22(30)23(31)25(37-19)36-15-10-17(28)20-16(27)9-14(3)35-18(20)11-15/h5,7,9-11,19,21-23,25,28-31,33H,1,6,8,12H2,2-4H3/b13-7+/t19-,21-,22+,23-,25-,26-/m1/s1
InChIKey
LINZNJXGWREWCZ-GBGIJOCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
10
Fraction Csp3
0.46
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
5
Molar refractivity
130.97
TPSA
176.12

LogP / Solubility

WLOGP
1.2
MLOGP
1.09
XLogP3
1.6
Consensus LogP
1.3
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-5.04

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
7

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