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CAS 57790-52-0 9-OXO-11ALPHA,15S-DIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, (4-ACETYLAMINO) PHENYL ESTER molecular structure lightbox
CAS RN: 57790-52-0

9-OXO-11ALPHA,15S-DIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, (4-ACETYLAMINO) PHENYL ESTER

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Batchno.20250408 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS57790-52-0
  • Purity/Analytical Methods: >99.0%
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57790-52-0 / (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

Standard CAS: 57790-52-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57790-52-0
Multi CAS
Yes
Molecular Formula
C28H39NO6
Molecular Weight
485.600000
Exact Mass
485.277738
InChI
InChI=1S/C28H39NO6/c1-3-4-7-10-22(31)15-18-25-24(26(32)19-27(25)33)11-8-5-6-9-12-28(34)35-23-16-13-21(14-17-23)29-20(2)30/h5,8,13-18,22,24-25,27,31,33H,3-4,6-7,9-12,19H2,1-2H3,(H,29,30)/b8-5-,18-15+/t22-,24+,25+,27+/m0/s1
InChIKey
CNFZDRIMILJQQC-WLGUUIINSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
3
Molar refractivity
135.89
TPSA
112.93

LogP / Solubility

WLOGP
4.73
MLOGP
4.2
XLogP3
3.9
Consensus LogP
4.28
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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