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CAS 2149606-17-5 Mogroside VI B molecular structure lightbox
CAS RN: 2149606-17-5

Mogroside VI B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260114 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2149606-17-5
  • Purity/Analytical Methods: >99.0%
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2149606-17-5 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 2149606-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2149606-17-5
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]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5CC[C@@]6([C@@]5(C[C@H]([C@@]7([C@H]6CC=C8[C@H]7CC[C@@H](C8(C)C)O[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)C)O)C)C
InChI
InChI=1S/C66H112O34/c1-24(25-15-16-64(6)34-12-10-26-27(66(34,8)35(71)17-65(25,64)7)11-14-36(62(26,2)3)97-58-52(86)47(81)42(76)32(95-58)22-89-56-50(84)44(78)38(72)28(18-67)91-56)9-13-37(63(4,5)88)98-60-54(49(83)43(77)33(96-60)23-90-57-51(85)45(79)39(73)29(19-68)92-57)100-61-55(48(82)41(75)31(21-70)94-61)99-59-53(87)46(80)40(74)30(20-69)93-59/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
PVDOAQQONXZZBU-ISABJOOBSA-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
-5.3
Consensus LogP
-6.47
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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