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CAS 1257852-96-2 Lauryl maltose neopentyl glycol molecular structure lightbox
CAS RN: 1257852-96-2

Lauryl maltose neopentyl glycol

  • Product code: SSC-031087
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1257852-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1257852-96-2 / (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-decyl-2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 1257852-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257852-96-2
Multi CAS
No
Molecular Formula
C47H88O22
Molecular Weight
1005.200000
Exact Mass
1004.576724
SMILES
CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKey
MADJBYLAYPCCOO-VWHTXWAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Fraction Csp3
1
Rotatable bonds
32
H-bond acceptors
22
H-bond donors
14
Molar refractivity
241.59
TPSA
357.06

LogP / Solubility

WLOGP
-1.68
MLOGP
-1.39
XLogP3
1.9
Consensus LogP
-0.39
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.05

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

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