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CAS 172760-03-1 MudanpiosideC molecular structure lightbox
CAS RN: 172760-03-1

MudanpiosideC

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6 package records6 with current stock2 grade groups
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Batchno.20250514 5mg / 10mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS172760-03-1
  • Purity/Analytical Methods: >99.0%
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172760-03-1 / [(1R,2S,3S,5S,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

Standard CAS: 172760-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172760-03-1
Multi CAS
No
Molecular Formula
C30H32O13
Molecular Weight
600.600000
Exact Mass
600.184291
SMILES
C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O
InChI
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1
InChIKey
VIWQCBZFJFSCLC-QFZPXPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
5
Molar refractivity
140.08
TPSA
190.67

LogP / Solubility

WLOGP
0.21
MLOGP
0.24
XLogP3
0.3
Consensus LogP
0.25
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly 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)
-6.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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