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CAS 80832-44-6 pyracrenic acid molecular structure lightbox
CAS RN: 80832-44-6

pyracrenic acid

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Batchno.20251018 5mg Out of stock Inquiry
  • Product code: starshine_CAS80832-44-6
  • Purity/Analytical Methods: >99.0%
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80832-44-6 / (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Standard CAS: 80832-44-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80832-44-6
Multi CAS
Yes
Molecular Formula
C39H54O6
Molecular Weight
618.800000
Exact Mass
618.392039
InChI
InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKey
MNUNUJQYFJZRHQ-VZLLCJDWSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
175.29
TPSA
104.06

LogP / Solubility

WLOGP
8.77
MLOGP
7.76
XLogP3
10.2
Consensus LogP
8.91
Log S (ESOL)
-8.97
Class (ESOL)
Insoluble
Log S (Ali)
-10.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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