[email protected]
CAS 1019999-18-8 Mono-6-O-(2-naphthyl)-per-O-methyl-α-cyclodextrin molecular structure lightbox
CAS RN: 1019999-18-8

Mono-6-O-(2-naphthyl)-per-O-methyl-α-cyclodextrin

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250120 10mg Out of stock 5-7 business days Inquiry
  • Product code: ICTM1876
GET A QUOTE

1019999-18-8 / 31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-30-(naphthalen-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane

Mono-6-O-(2-naphthyl)-per-O-methyl-alpha-cyclodextrin | 31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-30-(naphthalen-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane | C63H100O30

Standard CAS: 1019999-18-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1019999-18-8
Multi CAS
Yes
Molecular Formula
C63H100O30
Molecular Weight
1337.400000
Exact Mass
1336.629942
SMILES
COCC1C2C(C(C(O1)OC3C(OC(C(C3OC)OC)OC4C(OC(C(C4OC)OC)OC5C(OC(C(C5OC)OC)OC6C(OC(C(C6OC)OC)OC7C(OC(O2)C(C7OC)OC)COC)COC)COC8=CC9=CC=CC=C9C=C8)COC)COC)OC)OC
InChI
InChI=1S/C63H100O30/c1-64-25-34-40-46(69-6)52(75-12)58(82-34)89-41-35(26-65-2)84-60(54(77-14)47(41)70-7)91-43-37(28-67-4)86-62(56(79-16)49(43)72-9)93-45-39(30-81-33-23-22-31-20-18-19-21-32(31)24-33)87-63(57(80-17)51(45)74-11)92-44-38(29-68-5)85-61(55(78-15)50(44)73-10)90-42-36(27-66-3)83-59(88-40)53(76-13)48(42)71-8/h18-24,34-63H,25-30H2,1-17H3
InChIKey
XRGIJNKZLAFOQY-UHFFFAOYSA-N
Synonyms
Mono-6-O-(2-naphthyl)-per-O-methyl-alpha-cyclodextrin 31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-30-(naphthalen-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane C63H100O30 M1876 D91546

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
10
Fraction Csp3
0.84
Rotatable bonds
25
H-bond acceptors
30
Molar refractivity
319.59
TPSA
276.9

LogP / Solubility

WLOGP
1.3
MLOGP
1.28
XLogP3
-0.1
Consensus LogP
0.83
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-11.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.44
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
No
Log Kp (skin permeation)
-9.95

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us