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CAS 179388-53-5 macrocarpal H molecular structure lightbox
CAS RN: 179388-53-5

macrocarpal H

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260617 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS179388-53-5
  • Purity/Analytical Methods: >99.0%
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179388-53-5 / 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

Standard CAS: 179388-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179388-53-5
Multi CAS
No
Molecular Formula
C28H40O6
Molecular Weight
472.600000
Exact Mass
472.282489
SMILES
CC(C)C[C@@H]([C@@H]1CCC(=C)[C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
InChI
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1
InChIKey
OOAOETHJYYAVCC-GNLPDQNGSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
131.51
TPSA
115.06

LogP / Solubility

WLOGP
5.72
MLOGP
5.06
XLogP3
6
Consensus LogP
5.59
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
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)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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