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CAS 216453-74-6 (16α)-16,17-[Butylidenebis(oxy)]-21-hydroxypregna-1,4-diene-3,11,20-trione molecular structure lightbox
CAS RN: 216453-74-6

(16α)-16,17-[Butylidenebis(oxy)]-21-hydroxypregna-1,4-diene-3,11,20-trione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250202 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS216453-74-6
  • Purity/Analytical Methods: >99.0%
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216453-74-6 / (1S,2S,4R,8S,9S,12S,13R)-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-11,16-dione

Standard CAS: 216453-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216453-74-6
Multi CAS
No
Molecular Formula
C25H32O6
Molecular Weight
428.500000
Exact Mass
428.219889
SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4C(=O)C[C@@]3([C@@]2(O1)C(=O)CO)C)C
InChI
InChI=1S/C25H32O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-17,20-22,26H,4-7,11-13H2,1-3H3/t16-,17-,20+,21?,22+,23-,24-,25+/m0/s1
InChIKey
NTERSHSWHLAIHV-ADKFLVHOSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.72
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
111.87
TPSA
89.9

LogP / Solubility

WLOGP
2.93
MLOGP
2.6
XLogP3
2.3
Consensus LogP
2.61
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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