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CAS 165108-07-6 Avermectin A1a, 25-cyclohexyl-4-O-de(2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)- molecular structure lightbox
CAS RN: 165108-07-6

Avermectin A1a, 25-cyclohexyl-4-O-de(2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-

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Batchno.20250317 5mg / 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS165108-07-6
  • Purity/Analytical Methods: >99.0%
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165108-07-6 / (1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

Standard CAS: 165108-07-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
165108-07-6
Multi CAS
No
Molecular Formula
C43H63NO11
Molecular Weight
770.000000
Exact Mass
769.440112
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O[C@@H]1C7CCCCC7
InChI
InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36+/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1
InChIKey
AFJYYKSVHJGXSN-KAJWKRCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
3
Molar refractivity
203.11
TPSA
154.73

LogP / Solubility

WLOGP
6.07
MLOGP
5.41
XLogP3
5.4
Consensus LogP
5.63
Log S (ESOL)
-8.17
Class (ESOL)
Insoluble
Log S (Ali)
-10.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

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

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H373 (33.3%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (33.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (33.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H413 (66.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P260, P273, P319, P391, and P501 P203, P273, P280, P318, P391, P405, and P501

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