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CAS 178600-68-5 Oleoside molecular structure lightbox
CAS RN: 178600-68-5

Oleoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250607 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS178600-68-5
  • Purity/Analytical Methods: >99.0%
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178600-68-5 / (4S,5E,6S)-4-(carboxymethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

Standard CAS: 178600-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178600-68-5
Multi CAS
No
Molecular Formula
C16H22O11
Molecular Weight
390.340000
Exact Mass
390.116212
SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O
InChI
InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2+/t7-,9+,11+,12-,13+,15-,16-/m0/s1
InChIKey
PNMNSRMFRJNZFD-IPEIANHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
6
Molar refractivity
84.94
TPSA
183.21

LogP / Solubility

WLOGP
-1.84
MLOGP
-1.59
XLogP3
-2.3
Consensus LogP
-1.91
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-6.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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