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CAS 175556-08-8 Longifloroside A molecular structure lightbox
CAS RN: 175556-08-8

Longifloroside A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS175556-08-8
  • Purity/Analytical Methods: >99.0%
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175556-08-8 / (2R,3R,4S,5S,6R)-2-[(E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 175556-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175556-08-8
Multi CAS
No
Molecular Formula
C27H34O11
Molecular Weight
534.600000
Exact Mass
534.210112
SMILES
COC1=C(C=C(C=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CO)OC
InChI
InChI=1S/C27H34O11/c1-33-18-7-6-15(11-19(18)34-2)25-17(12-28)16-9-14(10-20(35-3)26(16)38-25)5-4-8-36-27-24(32)23(31)22(30)21(13-29)37-27/h4-7,9-11,17,21-25,27-32H,8,12-13H2,1-3H3/b5-4+/t17-,21-,22-,23+,24-,25+,27-/m1/s1
InChIKey
XANQOACQMNIJQL-ZFNUXFBTSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
5
Molar refractivity
134.49
TPSA
156.53

LogP / Solubility

WLOGP
0.75
MLOGP
0.7
XLogP3
0.6
Consensus LogP
0.68
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-5.45

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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