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CAS 85536-07-8 Glycerides, C8-10 mono- and di- molecular structure lightbox
CAS RN: 85536-07-8

Glycerides, C8-10 mono- and di-

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Batchno.20250911 100g In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
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Batchno.20251212 25g In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20250502 500g In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: LING885086
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85536-07-8 / 3,12-bis[5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-4,13-dioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;3,12-bis[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)penta-1,3-dienyl]-4,13-dioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-2,11-diolate;3-[5-[12-[5-(8,11-dimethyl-2-oxido-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;2-ethyl-5-[5-[12-[5-(2-ethyl-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;tetrakis(4-[4-[1-(4-hydroxy-3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-phenylphenol)

Standard CAS: 85536-07-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85536-07-8
Multi CAS
No
Molecular Formula
C290H252N8O72
Molecular Weight
5001.000000
Exact Mass
5000.640417
InChI
InChI=1S/C44H48O16.C40H40O16.C36H36O16.4C34H24N2O2.C34H32O16/c1-25-15-17-27(3)43(23-25)57-37(49)31(38(50)58-43)13-9-5-7-11-29-33(45)53-41(54-34(29)46)19-21-42(22-20-41)55-35(47)30(36(48)56-42)12-8-6-10-14-32-39(51)59-44(60-40(32)52)24-26(2)16-18-28(44)4;41-29-25(30(42)50-37(49-29)17-9-3-10-18-37)13-5-1-7-15-27-33(45)53-39(54-34(27)46)21-23-40(24-22-39)55-35(47)28(36(48)56-40)16-8-2-6-14-26-31(43)51-38(52-32(26)44)19-11-4-12-20-38;1-5-33(3)45-25(37)21(26(38)46-33)13-9-7-11-15-23-29(41)49-35(50-30(23)42)17-19-36(20-18-35)51-31(43)24(32(44)52-36)16-12-8-10-14-22-27(39)47-34(4,6-2)48-28(22)40;4*37-33-13-11-29(23-31(33)27-7-3-1-4-8-27)35-19-15-25(16-20-35)26-17-21-36(22-18-26)30-12-14-34(38)32(24-30)28-9-5-2-6-10-28;1-31(2)43-23(35)19(24(36)44-31)11-7-5-9-13-21-27(39)47-33(48-28(21)40)15-17-34(18-16-33)49-29(41)22(30(42)50-34)14-10-6-8-12-20-25(37)45-32(3,4)46-26(20)38/h5-14,25-28,49,51H,15-24H2,1-4H3;1-2,5-8,13-16,45,47H,3-4,9-12,17-24H2;7-16,37,39H,5-6,17-20H2,1-4H3;4*1-24H;5-14,39,41H,15-18H2,1-4H3
InChIKey
DENDBKLJAQIVGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
370
Aromatic heavy atom count
144
Fraction Csp3
0.23
Rotatable bonds
46
H-bond acceptors
72
H-bond donors
8
Molar refractivity
1301.3
TPSA
1082.4

LogP / Solubility

WLOGP
36.04
MLOGP
32.29
XLogP3
36.04
Consensus LogP
34.79
Log S (ESOL)
-50.81
Class (ESOL)
Insoluble
Log S (Ali)
-66.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-67.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.64

Drug-likeness / Medicinal Chemistry

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

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