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CAS 122739-11-1 fulvotomentoside A molecular structure lightbox
CAS RN: 122739-11-1

fulvotomentoside A

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Batchno.20260617 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS122739-11-1
  • Purity/Analytical Methods: >99.0%
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122739-11-1 / [(2S,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] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 122739-11-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122739-11-1
Multi CAS
No
Molecular Formula
C58H94O26
Molecular Weight
1207.300000
Exact Mass
1206.603333
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)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)C)C)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
InChI
InChI=1S/C58H94O26/c1-24-34(64)37(67)41(71)48(77-24)83-46-44(81-47-40(70)35(65)27(62)21-75-47)28(63)22-76-51(46)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-43(73)39(69)45(30(20-60)79-50)82-49-42(72)38(68)36(66)29(19-59)78-49/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,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-,54-,55?,56+,57+,58-/m0/s1
InChIKey
UODCQSBZHQZMEW-NDVYAFTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
84
Fraction Csp3
0.95
Rotatable bonds
13
H-bond acceptors
26
H-bond donors
15
Molar refractivity
283.42
TPSA
412.82

LogP / Solubility

WLOGP
-2.93
MLOGP
-2.46
XLogP3
-1.8
Consensus LogP
-2.4
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
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)
-12.17

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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