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CAS 1175543-06-2 Ustusolate E molecular structure lightbox
CAS RN: 1175543-06-2

Ustusolate E

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  • Product code: starshine_CAS1175543-06-2
  • Purity/Analytical Methods: >99.0%
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1175543-06-2 / [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate

USTUSOLATE E | [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate | ((5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo(e)(2)benzofuran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate

Standard CAS: 1175543-06-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1175543-06-2
Multi CAS
Yes
Molecular Formula
C21H26O6
Molecular Weight
374.400000
Exact Mass
374.172939
SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=O)(C)C
InChI
InChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1
InChIKey
NTEIYTQTTHYBTI-BEFOBABASA-N
Synonyms
USTUSOLATE E [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate ((5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo(e)(2)benzofuran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate (5R,5AS,9as,9BS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-1H,3H,5H,5ah,6H,7H,8H,9H,9ah,9BH-naphtho(1,2-c)furan-5-yl (2E,4E)-6-oxohexa-2,4-dienoic acid (5R,5AS,9as,9BS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-1H,3H,5H,5ah,6H,7H,8H,9H,9ah,9BH-naphtho[1,2-c]furan-5-yl (2E,4E)-6-oxohexa-2,4-dienoic acid

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.44
TPSA
89.9

LogP / Solubility

WLOGP
2.27
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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