CAS 131929-60-7 SPINOSAD molecular structure

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CAS RN: 131929-60-7

SPINOSAD

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Product code: starshine_CAS131929-60-7
Purity/Analytical Methods: >99.0%

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131929-60-7 / (1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

Standard CAS: 131929-60-7 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

131929-60-7

Multi CAS

Molecular Formula

C41H65NO10

Molecular Weight

732.000000

Exact Mass

731.460847

SMILES

CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C

InChI

InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1

InChIKey

SRJQTHAZUNRMPR-UYQKXTDMSA-N

Physical Properties

Melting Point

84 C to 99.5 C

Density

The electrophilic addition of reagents to the 5,6-double bond in spinosyn A & spinosyn D systems occurred with high pi-diastereofacial selectivity. Addition occurred preferentially from the beta face of the molecule with selectivities ranging from 5:1 to better than 30:1. Various NMR properties were investigated in order to distinguish the beta & alpha isomers with the help of theoretical models of the products. These NMR properties include a (13)C gamma effect to C-11 & vicinal coupling between H-4 & H-5. To help rationalize the selectivity, computational studies on the transition states for epoxidation were calculated using density functional theory. The results indicate that beta epoxidation is favored & that the geometries of the transition structures are consistent with torsional steering being the source of the selectivity.

Physical Description

White odorless solid; [Merck Index]

Appearance

Light grey to white crystals

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.85

Rotatable bonds

H-bond acceptors

Molar refractivity

194.23

TPSA

111.22

LogP / Solubility

WLOGP

5.49

MLOGP

4.89

XLogP3

4.9

Consensus LogP

5.09

Log S (ESOL)

-7.24

Class (ESOL)

Insoluble

Log S (Ali)

-9.52

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-10.05

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.29

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.56

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Environmental Hazard

Signal

Warning

GHS Hazard Statements

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P273, P391, and P501