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CAS 155545-03-2 Bacopaside IV molecular structure lightbox
CAS RN: 155545-03-2

Bacopaside IV

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  • Product code: starshine_CAS155545-03-2
  • Purity/Analytical Methods: >99.0%
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155545-03-2 / (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R)-3,5-dihydroxy-2-[[(1R,2S,5S,7R,10S,11S,14S,15R,16R,18S,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 155545-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155545-03-2
Multi CAS
No
Molecular Formula
C41H66O13
Molecular Weight
767.000000
Exact Mass
766.450342
SMILES
CC(=C[C@@H]1C[C@@]([C@H]2[C@@H]3CC[C@H]4[C@@]5(CC[C@H](C([C@H]5CC[C@@]4([C@@]36C[C@]2(O1)OC6)C)(C)C)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)C)(C)O)C
InChI
InChI=1S/C41H66O13/c1-20(2)14-21-15-39(7,48)33-22-8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,6)40(22)18-41(33,54-21)50-19-40)52-34-31(47)32(23(43)17-49-34)53-35-30(46)29(45)28(44)24(16-42)51-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,35-,37-,38+,39-,40-,41-/m1/s1
InChIKey
YMACEWFCLOFSBZ-XZSWZIJDSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.95
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
7
Molar refractivity
192.2
TPSA
196.99

LogP / Solubility

WLOGP
2.14
MLOGP
1.95
XLogP3
3.1
Consensus LogP
2.4
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
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)
-5.88

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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