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CAS 112693-21-7 Oleonuezhenide molecular structure lightbox
CAS RN: 112693-21-7

Oleonuezhenide

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250506 10mg In stock Shanghai Inquiry
Batchno.20251008 1mg In stock Shanghai Inquiry
Batchno.20260309 25mg Out of stock Inquiry
Batchno.20260127 5mg Out of stock Inquiry
  • Product code: starshine_CAS112693-21-7
  • Purity/Analytical Methods: >99.0%
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112693-21-7 / methyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Standard CAS: 112693-21-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112693-21-7
Multi CAS
Yes
Molecular Formula
C48H64O27
Molecular Weight
1073.000000
Exact Mass
1072.363497
SMILES
C/C=C\1/C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)OC(=O)CC\5C(=COC(/C5=C\C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)O)O
InChI
InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5-,23-6-/t24?,25?,28-,29-,30-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44?,45?,46+,47+,48-/m1/s1
InChIKey
MFZDFMOKBMJUGB-HHKUBXQUSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
19
H-bond acceptors
27
H-bond donors
11
Molar refractivity
242.65
TPSA
401.57

LogP / Solubility

WLOGP
-3.78
MLOGP
-3.22
XLogP3
-3.5
Consensus LogP
-3.5
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

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)
-11.95

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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