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CAS 547-17-1 Helenien molecular structure lightbox
CAS RN: 547-17-1

Helenien

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  • Product code: starshine_CAS547-17-1
  • Purity/Analytical Methods: >99.0%
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547-17-1 / [4-[18-(4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate

Standard CAS: 547-17-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
547-17-1
Multi CAS
Yes
Molecular Formula
C72H116O4
Molecular Weight
1045.700000
Exact Mass
1044.887362
InChI
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3
InChIKey
YHGJHDJZIOYZIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Fraction Csp3
0.67
Rotatable bonds
40
H-bond acceptors
4
Molar refractivity
332.47
TPSA
52.6

LogP / Solubility

WLOGP
22.47
MLOGP
19.87
XLogP3
26.8
Consensus LogP
23.05
Log S (ESOL)
-17.84
Class (ESOL)
Insoluble
Log S (Ali)
-24.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
6.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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