CAS RN: 90831-71-3
Ristocetin A (sulfate)
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS90831-71-3
- Purity/Analytical Methods: >99.0%
90831-71-3 / methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-64-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate;sulfuric acid
Basic Information
CAS
90831-71-3
Multi CAS
Yes
Molecular Formula
C95H112N8O48S
Molecular Weight
2166.000000
Exact Mass
2165.632323
InChI
InChI=1S/C95H110N8O44.H2O4S/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129;1-5(2,3)4/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126);(H2,1,2,3,4)/t31-,32-,44+,48+,54+,55+,56+,57-,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78+,79-,80+,82-,83+,91+,92-,93+,94+,95-;/m0./s1
InChIKey
HHRPQUHYQBGHHF-YGXDAVPQSA-N
Computed Properties
Structural Parameters
Heavy atom count
152
Aromatic heavy atom count
42
Fraction Csp3
0.48
Rotatable bonds
16
H-bond acceptors
48
H-bond donors
31
Molar refractivity
497.22
TPSA
890.82
LogP / Solubility
WLOGP
-7.15
MLOGP
-6.06
XLogP3
-7.15
Consensus LogP
-6.79
Log S (ESOL)
-7.91
Class (ESOL)
Insoluble
Log S (Ali)
-12.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.72
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)
-21.01
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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