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CAS 126829-66-1 13-Acetoxy-3beta-hydroxygermacra-1(10)E,4E,7(11)-trien-12,6alpha-olide molecular structure lightbox
CAS RN: 126829-66-1

13-Acetoxy-3beta-hydroxygermacra-1(10)E,4E,7(11)-trien-12,6alpha-olide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126829-66-1
  • Purity/Analytical Methods: >99.0%
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126829-66-1 / (9-hydroxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate

Standard CAS: 126829-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126829-66-1
Multi CAS
No
Molecular Formula
C17H22O5
Molecular Weight
306.400000
Exact Mass
306.146724
SMILES
CC1=CCC(C(=CC2C(=C(C(=O)O2)COC(=O)C)CC1)C)O
InChI
InChI=1S/C17H22O5/c1-10-4-6-13-14(9-21-12(3)18)17(20)22-16(13)8-11(2)15(19)7-5-10/h5,8,15-16,19H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t15-,16+/m0/s1
InChIKey
DSMOADJYFRMMKC-JBYUELLOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.91
TPSA
72.83

LogP / Solubility

WLOGP
2.21
MLOGP
1.96
XLogP3
0.7
Consensus LogP
1.62
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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