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CAS 77353-57-2 Triacetylpseurotin A molecular structure lightbox
CAS RN: 77353-57-2

Triacetylpseurotin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS77353-57-2
  • Purity/Analytical Methods: >99.0%
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77353-57-2 / [(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-diacetyloxyhex-3-enyl]-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-9-yl] acetate

Standard CAS: 77353-57-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77353-57-2
Multi CAS
Yes
Molecular Formula
C28H31NO11
Molecular Weight
557.500000
Exact Mass
557.189711
InChI
InChI=1S/C28H31NO11/c1-7-8-14-20(37-16(3)30)22(38-17(4)31)21-15(2)23(33)27(40-21)25(39-18(5)32)28(36-6,29-26(27)35)24(34)19-12-10-9-11-13-19/h8-14,20,22,25H,7H2,1-6H3,(H,29,35)/b14-8-/t20-,22-,25+,27+,28+/m0/s1
InChIKey
AFWXQNFPAMXIOP-YLEXTUNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
1
Molar refractivity
136.27
TPSA
160.6

LogP / Solubility

WLOGP
1.72
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.9

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
7.5

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