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CAS 1137951-08-6 3-epi-Dihydroscandenolide molecular structure lightbox
CAS RN: 1137951-08-6

3-epi-Dihydroscandenolide

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  • Product code: starshine_CAS1137951-08-6
  • Purity/Analytical Methods: >99.0%
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1137951-08-6 / [(1R,2R,3R,6S,8S,10S,12S)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate

RefChem:911680 | 3beta-acetoxy-1,10-epoxy-4-germacrene-12,8;15,6-diolide | 3-epi-Dihydroscandenolide

Standard CAS: 1137951-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1137951-08-6
Multi CAS
No
Molecular Formula
C17H20O7
Molecular Weight
336.300000
Exact Mass
336.120903
SMILES
C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)C[C@@H](C4=C[C@H]2OC4=O)OC(=O)C)C)OC1=O
InChI
InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10+,11-,12+,13+,14+,17+/m1/s1
InChIKey
ALQWQVLQHXAWBI-RZGXMFIVSA-N
Synonyms
RefChem:911680 3beta-acetoxy-1,10-epoxy-4-germacrene-12,8;15,6-diolide 3-epi-Dihydroscandenolide CHEMBL559846 orb1681334

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
78.56
TPSA
91.43

LogP / Solubility

WLOGP
0.9
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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
No
Log Kp (skin permeation)
-4.13

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
10

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