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CAS 189322-67-6 3′-Hydroxyrocaglamide molecular structure lightbox
CAS RN: 189322-67-6

3′-Hydroxyrocaglamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250107 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS189322-67-6
  • Purity/Analytical Methods: >99.0%
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189322-67-6 / (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

Standard CAS: 189322-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189322-67-6
Multi CAS
No
Molecular Formula
C29H31NO8
Molecular Weight
521.600000
Exact Mass
521.204967
SMILES
CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5
InChI
InChI=1S/C29H31NO8/c1-30(2)27(33)23-24(16-9-7-6-8-10-16)29(17-11-12-20(36-4)19(31)13-17)28(34,26(23)32)25-21(37-5)14-18(35-3)15-22(25)38-29/h6-15,23-24,26,31-32,34H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
InChIKey
VOSHNPGEFUCUHH-IDAMAFBJSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
137.78
TPSA
117.92

LogP / Solubility

WLOGP
2.76
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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