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CAS 2146088-13-1 Mogroside VI A molecular structure lightbox
CAS RN: 2146088-13-1

Mogroside VI A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2146088-13-1
  • Purity/Analytical Methods: >99.0%
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2146088-13-1 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 2146088-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2146088-13-1
Multi CAS
No
Molecular Formula
C66H112O34
Molecular Weight
1449.600000
Exact Mass
1448.703501
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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)C)O)C)C
InChI
InChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)99-61-55(100-60-54(87)46(79)40(73)30(20-69)94-60)49(82)43(76)33(97-61)23-90-57-51(84)45(78)39(72)29(19-68)93-57)25-15-16-64(6)34-12-10-26-27(66(34,8)35(70)17-65(25,64)7)11-14-36(62(26,2)3)98-59-53(86)48(81)42(75)32(96-59)22-91-58-52(85)47(80)41(74)31(95-58)21-89-56-50(83)44(77)38(71)28(18-67)92-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,64+,65-,66+/m1/s1
InChIKey
LEXMIJUWSYGUOM-QHOFTYMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Fraction Csp3
0.97
Rotatable bonds
23
H-bond acceptors
34
H-bond donors
22
Molar refractivity
332.87
TPSA
555.82

LogP / Solubility

WLOGP
-7.58
MLOGP
-6.52
XLogP3
-5.8
Consensus LogP
-6.63
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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)
-16.95

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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