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CAS 179388-54-6 macrocarpal I molecular structure lightbox
CAS RN: 179388-54-6

macrocarpal I

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Batchno.20250904 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS179388-54-6
  • Purity/Analytical Methods: >99.0%
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179388-54-6 / 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

Standard CAS: 179388-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179388-54-6
Multi CAS
No
Molecular Formula
C28H42O7
Molecular Weight
490.600000
Exact Mass
490.293054
SMILES
CC(C)C[C@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
InChI
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1
InChIKey
PXQFFMATXFLUPK-WFKARHRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
5
Molar refractivity
132.99
TPSA
135.29

LogP / Solubility

WLOGP
4.91
MLOGP
4.36
XLogP3
5.3
Consensus LogP
4.86
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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