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CAS 1707161-17-8 11-Deoxymogroside V molecular structure lightbox
CAS RN: 1707161-17-8

11-Deoxymogroside V

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5 package records3 with current stock2 grade groups
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Batchno.20250126 5mg Out of stock 8-10 business days Inquiry
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Batchno.20250112 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1707161-17-8
  • Purity/Analytical Methods: >99.0%
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1707161-17-8 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10S,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]-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: 1707161-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1707161-17-8
Multi CAS
No
Molecular Formula
C60H102O28
Molecular Weight
1271.400000
Exact Mass
1270.655763
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(CC[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)O)O)O)O)O)O)C)C)C
InChI
InChI=1S/C60H102O28/c1-24(9-13-35(57(4,5)78)87-55-50(88-54-49(77)43(71)38(66)30(21-63)83-54)45(73)40(68)32(85-55)23-80-52-47(75)42(70)37(65)29(20-62)82-52)25-15-16-60(8)33-12-10-26-27(58(33,6)17-18-59(25,60)7)11-14-34(56(26,2)3)86-53-48(76)44(72)39(67)31(84-53)22-79-51-46(74)41(69)36(64)28(19-61)81-51/h10,24-25,27-55,61-78H,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+,58+,59-,60+/m1/s1
InChIKey
FXMONPOKYCDPKD-PKCSIHSOSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Fraction Csp3
0.97
Rotatable bonds
20
H-bond acceptors
28
H-bond donors
18
Molar refractivity
298.85
TPSA
456.44

LogP / Solubility

WLOGP
-4.38
MLOGP
-3.72
XLogP3
-2.3
Consensus LogP
-3.47
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
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)
-13.58

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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