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CAS 112523-91-8 Ent-16S,17-dihydroxyatisan-3-one molecular structure lightbox
CAS RN: 112523-91-8

Ent-16S,17-dihydroxyatisan-3-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS112523-91-8
  • Purity/Analytical Methods: >99.0%
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112523-91-8 / (1S,4S,9S,10R,12R,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one

ent-16S,17-Dihydroxyatisan-3-one | Atisan-3-one, 16,17-dihydroxy-, (5beta,8alpha,9beta,10alpha,12alpha)- | ent-16alpha,17-dihydroxyatisan-3-one

Standard CAS: 112523-91-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112523-91-8
Multi CAS
Yes
Molecular Formula
C20H32O3
Molecular Weight
320.500000
Exact Mass
320.235145
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@@H](CC3)[C@@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19-,20-/m1/s1
InChIKey
GFMRAAZMCOCUCY-ALCQSMKISA-N
Synonyms
ent-16S,17-Dihydroxyatisan-3-one Atisan-3-one, 16,17-dihydroxy-, (5beta,8alpha,9beta,10alpha,12alpha)- ent-16alpha,17-dihydroxyatisan-3-one (1S,4S,9S,10R,12R,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one 16,17-Dihydroxyatisan-3-one

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.77
TPSA
57.53

LogP / Solubility

WLOGP
3.32
MLOGP
2.94
XLogP3
3
Consensus LogP
3.09
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
9.5

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