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CAS 168001-54-5 Otophylloside B 4”’-O-beta-D-oleandropyranoside molecular structure lightbox
CAS RN: 168001-54-5

Otophylloside B 4”’-O-beta-D-oleandropyranoside

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS168001-54-5
  • Purity/Analytical Methods: >99.0%
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168001-54-5 / [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

Standard CAS: 168001-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168001-54-5
Multi CAS
No
Molecular Formula
C56H90O19
Molecular Weight
1067.300000
Exact Mass
1066.607631
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)C)OC)O
InChI
InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21+/t30-,31-,32-,33-,36+,37-,38+,39-,40+,41-,42-,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54-,55+,56-/m1/s1
InChIKey
YUDOHRCAEPBFBO-VWBWVSKCSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Fraction Csp3
0.89
Rotatable bonds
16
H-bond acceptors
19
H-bond donors
4
Molar refractivity
268.61
TPSA
235.05

LogP / Solubility

WLOGP
5.12
MLOGP
4.61
XLogP3
4.1
Consensus LogP
4.61
Log S (ESOL)
-8.63
Class (ESOL)
Insoluble
Log S (Ali)
-12.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.77
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
Yes
Log Kp (skin permeation)
-5.59

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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