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CAS 20261-85-2 NSC63925 molecular structure lightbox
CAS RN: 20261-85-2

NSC63925

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Batchno.20250115 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20261-85-2
  • Purity/Analytical Methods: >99.0%
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20261-85-2 / (1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,23-diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

Standard CAS: 20261-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20261-85-2
Multi CAS
No
Molecular Formula
C42H68O12
Molecular Weight
765.000000
Exact Mass
764.471078
SMILES
CC[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)CC)C)C)C
InChI
InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+/m0/s1
InChIKey
ZBDGIMZKOJALMU-HXUSMMTHSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
12
Molar refractivity
198.15
TPSA
142.12

LogP / Solubility

WLOGP
6.8
MLOGP
6.05
XLogP3
7.7
Consensus LogP
6.85
Log S (ESOL)
-8.74
Class (ESOL)
Insoluble
Log S (Ali)
-10.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.52
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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