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CAS 10392-75-3 (11β,16α)-21-(Acetyloxy)-9-chloro-11-hydroxy-16,17-[(1-Methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione molecular structure lightbox
CAS RN: 10392-75-3

(11β,16α)-21-(Acetyloxy)-9-chloro-11-hydroxy-16,17-[(1-Methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione

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Batchno.20260629 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10392-75-3
  • Purity/Analytical Methods: >99.0%
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10392-75-3 / [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-chloro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

9-Chloro Triamcinolone Acetonide 21-Acetate | 4SM7Q0E2FA | 9-Chloro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide 21-acetate

Standard CAS: 10392-75-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10392-75-3
Multi CAS
Yes
Molecular Formula
C26H33ClO7
Molecular Weight
493.000000
Exact Mass
492.191481
SMILES
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)Cl)O)C)OC(O2)(C)C
InChI
InChI=1S/C26H33ClO7/c1-14(28)32-13-20(31)26-21(33-22(2,3)34-26)11-18-17-7-6-15-10-16(29)8-9-23(15,4)25(17,27)19(30)12-24(18,26)5/h8-10,17-19,21,30H,6-7,11-13H2,1-5H3/t17-,18-,19-,21+,23-,24-,25-,26+/m0/s1
InChIKey
IRHGAALQXFDXBJ-VHDCPBDGSA-N
Synonyms
9-Chloro Triamcinolone Acetonide 21-Acetate 4SM7Q0E2FA 9-Chloro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide 21-acetate [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-chloro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate UNII-4SM7Q0E2FA

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
122.89
TPSA
99.13

LogP / Solubility

WLOGP
3.26
MLOGP
2.9
XLogP3
3.4
Consensus LogP
3.19
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
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)
-3.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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