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CAS 1995898-20-8 M3(Fuc6)-biotin molecular structure lightbox
CAS RN: 1995898-20-8

M3(Fuc6)-biotin

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Batchno.20250419 1mg Out of stock 30 business days Inquiry
  • Product code: ICTM2986
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1995898-20-8 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]pentanamide

Standard CAS: 1995898-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1995898-20-8
Multi CAS
No
Molecular Formula
C53H89N5O32S
Molecular Weight
1340.400000
Exact Mass
1339.521137
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)O)O
InChI
InChI=1S/C53H89N5O32S/c1-17-31(65)37(71)40(74)49(82-17)81-15-25-45(35(69)29(55-18(2)62)47(87-25)79-10-6-9-54-27(64)8-5-4-7-26-28-20(16-91-26)57-53(78)58-28)88-48-30(56-19(3)63)36(70)44(23(13-61)85-48)89-52-43(77)46(90-51-42(76)39(73)33(67)22(12-60)84-51)34(68)24(86-52)14-80-50-41(75)38(72)32(66)21(11-59)83-50/h17,20-26,28-52,59-61,65-77H,4-16H2,1-3H3,(H,54,64)(H,55,62)(H,56,63)(H2,57,58,78)/t17-,20-,21+,22+,23+,24+,25+,26-,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-/m0/s1
InChIKey
WQTPWQASOVMSOF-WUPPPSRTSA-N

Computed Properties

Structural Parameters

Heavy atom count
91
Fraction Csp3
0.92
Rotatable bonds
27
H-bond acceptors
33
H-bond donors
21
Molar refractivity
296.25
TPSA
562.87

LogP / Solubility

WLOGP
-11.53
MLOGP
-10.01
XLogP3
-11
Consensus LogP
-10.85
Log S (ESOL)
0.89
Class (ESOL)
Highly soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-19.08

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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