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CAS 277751-61-8 uncarinic acid-E molecular structure lightbox
CAS RN: 277751-61-8

uncarinic acid-E

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Batchno.20250504 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS277751-61-8
  • Purity/Analytical Methods: >99.0%
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277751-61-8 / (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 277751-61-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
277751-61-8
Multi CAS
Yes
Molecular Formula
C39H54O6
Molecular Weight
618.800000
Exact Mass
618.392039
InChI
InChI=1S/C39H54O6/c1-34(2)19-20-38(33(43)44)21-22-39(24-45-32(42)14-9-25-7-10-26(40)11-8-25)27(28(38)23-34)12-13-30-36(5)17-16-31(41)35(3,4)29(36)15-18-37(30,39)6/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9+/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1
InChIKey
ZPBONBNZOMMCQS-PBGJSAINSA-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
175.11
TPSA
104.06

LogP / Solubility

WLOGP
8.18
MLOGP
7.25
XLogP3
8.4
Consensus LogP
7.94
Log S (ESOL)
-8.6
Class (ESOL)
Insoluble
Log S (Ali)
-10.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.07
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)
-0.69

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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