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CAS 182132-59-8 Quinovic acid 3-O-(3′,4′-O-isopropylidene)-beta-D-fucopyranoside molecular structure lightbox
CAS RN: 182132-59-8

Quinovic acid 3-O-(3′,4′-O-isopropylidene)-beta-D-fucopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS182132-59-8
  • Purity/Analytical Methods: >99.0%
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182132-59-8 / (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

Standard CAS: 182132-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182132-59-8
Multi CAS
No
Molecular Formula
C39H60O9
Molecular Weight
672.900000
Exact Mass
672.423733
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]7[C@H]([C@H](O6)C)OC(O7)(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
InChI
InChI=1S/C39H60O9/c1-20-12-17-38(32(41)42)18-19-39(33(43)44)23(27(38)21(20)2)10-11-25-36(8)15-14-26(34(4,5)24(36)13-16-37(25,39)9)46-31-28(40)30-29(22(3)45-31)47-35(6,7)48-30/h10,20-22,24-31,40H,11-19H2,1-9H3,(H,41,42)(H,43,44)/t20-,21+,22-,24+,25-,26+,27+,28-,29+,30-,31+,36+,37-,38+,39-/m1/s1
InChIKey
PJTJSVDBSNUINC-MICCIQSSSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
177.61
TPSA
131.75

LogP / Solubility

WLOGP
6.8
MLOGP
6.04
XLogP3
6.3
Consensus LogP
6.38
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-9.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
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)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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