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CAS 168316-95-8 SPINOSAD molecular structure lightbox
CAS RN: 168316-95-8

SPINOSAD

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Batchno.20260609 100mg In stock Shanghai Inquiry
Batchno.20250418 1g In stock Shanghai Inquiry
Batchno.20251025 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS168316-95-8
  • Purity/Analytical Methods: >99.0%
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168316-95-8 / (1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-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;(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: 168316-95-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
168316-95-8
Multi CAS
No
Molecular Formula
C83H132N2O20
Molecular Weight
1477.900000
Exact Mass
1476.937345
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.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)C)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/C42H67NO10.C41H65NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42;1-10-26-12-11-13-34(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/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3;14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+;22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m11/s1
InChIKey
JFLRKDZMHNBDQS-SGSTVUCESA-N

Physical Properties

Melting Point
112-123 °C
Boiling Point
801.515°C
Physical Description
ODOURLESS COLOURLESS-TO-CREAM-COLOURED CRYSTALLINE SOLID.
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
105
Fraction Csp3
0.86
Rotatable bonds
18
H-bond acceptors
22
Molar refractivity
393.08
TPSA
222.44

LogP / Solubility

WLOGP
11.36
MLOGP
10.15
XLogP3
11.36
Consensus LogP
10.96
Log S (ESOL)
-14.98
Class (ESOL)
Insoluble
Log S (Ali)
-19.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.86
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.67

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)
Environmental Hazard Corrosive Acute Toxic Irritant Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H400 (99%): 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] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H331: Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P273, P391, and P501 P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P302+P352, P304+P340, P305+P354+P338, P308+P316, P316, P317, P318, P321, P333+P317, P362+P364, P391, P403+P233, P405, and P501

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