![CAS 56687-85-5 (Z)-7-[2β-[(1E,3R)-3-Hydroxy-4-(3-chlorophenoxy)-1-butenyl]-3α,5α-dihydroxycyclopentane-1α-yl]-5-heptenoic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/56687-85-5.gif)
CAS RN: 56687-85-5
(Z)-7-[2β-[(1E,3R)-3-Hydroxy-4-(3-chlorophenoxy)-1-butenyl]-3α,5α-dihydroxycyclopentane-1α-yl]-5-heptenoic acid methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251117 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS56687-85-5
- Purity/Analytical Methods: >99.0%
56687-85-5 / methyl (Z)-7-[(2R)-2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
Basic Information
CAS
56687-85-5
Multi CAS
Yes
Molecular Formula
C23H31CLO6
Molecular Weight
438.900000
Exact Mass
438.180916
InChI
InChI=1S/C23H31ClO6/c1-29-23(28)10-5-3-2-4-9-19-20(22(27)14-21(19)26)12-11-17(25)15-30-18-8-6-7-16(24)13-18/h2,4,6-8,11-13,17,19-22,25-27H,3,5,9-10,14-15H2,1H3/b4-2-,12-11+/t17-,19-,20-,21+,22-/m1/s1
InChIKey
DVBATKLFQCCUII-OWEKAKITSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
115.33
TPSA
96.22
LogP / Solubility
WLOGP
3.28
MLOGP
2.92
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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