[email protected]
CAS 1613527-65-3 Mogroside IIa molecular structure lightbox
CAS RN: 1613527-65-3

Mogroside IIa

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260628 5mg Out of stock Inquiry
  • Product code: starshine_CAS1613527-65-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1613527-65-3 / (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3,11-dihydroxy-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 1613527-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1613527-65-3
Multi CAS
No
Molecular Formula
C42H72O14
Molecular Weight
801.000000
Exact Mass
800.492207
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)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)O)C)C
InChI
InChI=1S/C42H72O14/c1-20(21-15-16-40(6)26-12-10-22-23(11-13-27(45)38(22,2)3)42(26,8)28(46)17-41(21,40)7)9-14-29(39(4,5)52)55-37-35(33(50)31(48)25(19-44)54-37)56-36-34(51)32(49)30(47)24(18-43)53-36/h10,20-21,23-37,43-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1
InChIKey
NZDCGZOHJTWGOX-KZQQMABOSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.95
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
10
Molar refractivity
202.34
TPSA
239.22

LogP / Solubility

WLOGP
1.12
MLOGP
1.06
XLogP3
2.2
Consensus LogP
1.46
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
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)
-6.81

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