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CAS 3571-53-7 Estradiol undecylate molecular structure lightbox
CAS RN: 3571-53-7

Estradiol undecylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3571-53-7
  • Purity/Analytical Methods: >99.0%
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3571-53-7 / [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undecanoate

Standard CAS: 3571-53-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3571-53-7
Multi CAS
Yes
Molecular Formula
C29H44O3
Molecular Weight
440.700000
Exact Mass
440.329045
InChI
InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1
InChIKey
TXHUMRBWIWWBGW-GVGNIZHQSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.83
TPSA
46.53

LogP / Solubility

WLOGP
7.69
MLOGP
6.8
XLogP3
9.2
Consensus LogP
7.9
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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