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CAS 2379277-60-6 Stephalonine L molecular structure lightbox
CAS RN: 2379277-60-6

Stephalonine L

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Batchno.20251108 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2379277-60-6
  • Purity/Analytical Methods: >99.0%
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2379277-60-6 / [(1R,8R,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-16-oxo-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate

Standard CAS: 2379277-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2379277-60-6
Multi CAS
No
Molecular Formula
C30H35NO10
Molecular Weight
569.600000
Exact Mass
569.226096
SMILES
CN1C(=O)C[C@@]23[C@]14C[C@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4([C@H]([C@H](C3)OC(=O)C6=CC(=C(C=C6)OC)OC)OC)OC
InChI
InChI=1S/C30H35NO10/c1-31-23(32)15-28-13-22(40-27(33)16-8-10-18(34-2)20(12-16)36-4)26(38-6)30(39-7)29(28,31)14-21(41-30)17-9-11-19(35-3)25(37-5)24(17)28/h8-12,21-22,26H,13-15H2,1-7H3/t21-,22+,26+,28-,29+,30+/m1/s1
InChIKey
QIVQUXHPBNBKTE-BKGQYBMJSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
143.69
TPSA
111.22

LogP / Solubility

WLOGP
3.02
MLOGP
2.7
XLogP3
2
Consensus LogP
2.57
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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