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CAS 1235126-46-1 Linderaspirone A molecular structure lightbox
CAS RN: 1235126-46-1

Linderaspirone A

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Batchno.20251104 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1235126-46-1
  • Purity/Analytical Methods: >99.0%
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1235126-46-1 / (6R,7E,14R,15E)-2,3,8,11,12,16-hexamethoxy-6,14-diphenyldispiro[4.3.49.35]hexadeca-2,7,11,15-tetraene-1,4,10,13-tetrone

Standard CAS: 1235126-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1235126-46-1
Multi CAS
No
Molecular Formula
C34H32O10
Molecular Weight
600.600000
Exact Mass
600.199547
SMILES
CO/C/1=C/[C@@H](C2(C(=O)C(=C(C2=O)OC)OC)/C(=C\[C@@H](C13C(=O)C(=C(C3=O)OC)OC)C4=CC=CC=C4)/OC)C5=CC=CC=C5
InChI
InChI=1S/C34H32O10/c1-39-23-17-21(19-13-9-7-10-14-19)34(31(37)27(43-5)28(44-6)32(34)38)24(40-2)18-22(20-15-11-8-12-16-20)33(23)29(35)25(41-3)26(42-4)30(33)36/h7-18,21-22H,1-6H3/b23-17+,24-18+/t21-,22-/m1/s1
InChIKey
OASRMBZSJNAYKB-PEFZSZSLSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
155.53
TPSA
123.66

LogP / Solubility

WLOGP
3.91
MLOGP
3.49
XLogP3
4.4
Consensus LogP
3.93
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61

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
8

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