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CAS 142628-53-3 Macrocarpal C molecular structure lightbox
CAS RN: 142628-53-3

Macrocarpal C

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS142628-53-3
  • Purity/Analytical Methods: >99.0%
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142628-53-3 / 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

Standard CAS: 142628-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142628-53-3
Multi CAS
No
Molecular Formula
C28H38O5
Molecular Weight
454.600000
Exact Mass
454.271924
SMILES
CC(C)C[C@@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CCC3=C)C
InChI
InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1
InChIKey
IEWHEHWXBLPFER-HUCVFKCKSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
127.86
TPSA
94.83

LogP / Solubility

WLOGP
6.21
MLOGP
5.5
XLogP3
7.2
Consensus LogP
6.3
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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