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CAS 76497-89-7 8-Acetoxy-15,16-epoxy-8,9-secolabda-13(16),14-diene-7,9-dione molecular structure lightbox
CAS RN: 76497-89-7

8-Acetoxy-15,16-epoxy-8,9-secolabda-13(16),14-diene-7,9-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250607 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS76497-89-7
  • Purity/Analytical Methods: >99.0%
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76497-89-7 / [(2S)-4-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]-3-oxobutan-2-yl] acetate

Standard CAS: 76497-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76497-89-7
Multi CAS
No
Molecular Formula
C22H32O5
Molecular Weight
376.500000
Exact Mass
376.224974
InChI
InChI=1S/C22H32O5/c1-15(27-16(2)23)18(24)13-19-21(3,4)10-6-11-22(19,5)20(25)8-7-17-9-12-26-14-17/h9,12,14-15,19H,6-8,10-11,13H2,1-5H3/t15-,19-,22-/m0/s1
InChIKey
KMEPKEFHJNCARE-OHEPNIRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.68
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
102.12
TPSA
73.58

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
3.9
Consensus LogP
4.14
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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