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CAS 108887-44-1 13-O-Acetylcorianin molecular structure lightbox
CAS RN: 108887-44-1

13-O-Acetylcorianin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250903 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS108887-44-1
  • Purity/Analytical Methods: >99.0%
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108887-44-1 / (1-hydroxy-13-methyl-11-oxo-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-5-yl) acetate

13-O-Acetylcorianin | [(1R,2S,4R,5R,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-11-oxo-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-5-yl] acetate

Standard CAS: 108887-44-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108887-44-1
Multi CAS
Yes
Molecular Formula
C17H20O7
Molecular Weight
336.300000
Exact Mass
336.120903
SMILES
CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)OC(=O)C)C
InChI
InChI=1S/C17H20O7/c1-6(2)8-9-14(19)22-10(8)11-15(4)16(5-21-11,24-7(3)18)12-13(23-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3
InChIKey
GHRWKEZPHWVFKN-UHFFFAOYSA-N
Synonyms
13-O-Acetylcorianin [(1R,2S,4R,5R,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-11-oxo-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-5-yl] acetate

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.76
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
77.63
TPSA
94.59

LogP / Solubility

WLOGP
-0.05
MLOGP
-0.02
XLogP3
0.1
Consensus LogP
0.01
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10

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