[email protected]
CAS 1126032-65-2 isoMogroside V molecular structure lightbox
CAS RN: 1126032-65-2

isoMogroside V

Product Availability

Choose a grade to view its available package options.

2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250625 10mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250406 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1126032-65-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1126032-65-2 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Isomogroside-V | CHEMBL227760 | SCHEMBL29453516

Standard CAS: 1126032-65-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1126032-65-2
Multi CAS
Yes
Molecular Formula
C60H102O29
Molecular Weight
1287.400000
Exact Mass
1286.650677
SMILES
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)C
InChI
InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)87-55-50(89-54-47(77)42(72)38(68)29(20-63)83-54)43(73)39(69)31(85-55)22-80-51-45(75)40(70)36(66)27(18-61)81-51)24-15-16-58(6)32-12-10-25-26(60(32,8)33(65)17-59(24,58)7)11-14-34(56(25,2)3)86-52-48(78)44(74)49(30(21-64)84-52)88-53-46(76)41(71)37(67)28(19-62)82-53/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3
InChIKey
SQKPHECGTGXVQW-UHFFFAOYSA-N
Synonyms
Isomogroside-V CHEMBL227760 SCHEMBL29453516

Computed Properties

Structural Parameters

Heavy atom count
89
Fraction Csp3
0.97
Rotatable bonds
20
H-bond acceptors
29
H-bond donors
19
Molar refractivity
300.24
TPSA
476.67

LogP / Solubility

WLOGP
-5.41
MLOGP
-4.63
XLogP3
-3.7
Consensus LogP
-4.58
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.94
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)
-14.41

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

Customers Also Viewed

Get In Touch

Contact Us