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CAS 221899-21-4 Macrocarpal N molecular structure lightbox
CAS RN: 221899-21-4

Macrocarpal N

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260323 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS221899-21-4
  • Purity/Analytical Methods: >99.0%
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221899-21-4 / 5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

Standard CAS: 221899-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221899-21-4
Multi CAS
No
Molecular Formula
C28H38O7
Molecular Weight
486.600000
Exact Mass
486.261754
SMILES
CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CCC(=O)[C@@H]2[C@H]3[C@H](C3(C)C)CCC(=O)C)C
InChI
InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23-,28-/m1/s1
InChIKey
KGPNGYABEKLGJP-XTZMCNFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
130.92
TPSA
128.97

LogP / Solubility

WLOGP
5.18
MLOGP
4.6
XLogP3
4.8
Consensus LogP
4.86
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.01

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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