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CAS 1529775-06-1 Guajadial E molecular structure lightbox
CAS RN: 1529775-06-1

Guajadial E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260220 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1529775-06-1
  • Purity/Analytical Methods: >99.0%
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1529775-06-1 / (5aS,7S,10R,10aR,11aR,12S)-1,3-dihydroxy-5a,10-dimethyl-12-phenyl-7-propan-2-yl-7,8,9,10,10a,11,11a,12-octahydrobenzo[b]xanthene-2,4-dicarbaldehyde

Standard CAS: 1529775-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1529775-06-1
Multi CAS
No
Molecular Formula
C30H34O5
Molecular Weight
474.600000
Exact Mass
474.240624
SMILES
C[C@@H]1CC[C@H](C2=C[C@@]3([C@H](C[C@H]12)[C@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C(C)C
InChI
InChI=1S/C30H34O5/c1-16(2)19-11-10-17(3)20-12-24-25(18-8-6-5-7-9-18)26-28(34)22(14-31)27(33)23(15-32)29(26)35-30(24,4)13-21(19)20/h5-9,13-17,19-20,24-25,33-34H,10-12H2,1-4H3/t17-,19+,20-,24-,25-,30-/m1/s1
InChIKey
DOFRMKNDUPWODG-VZDCTJQQSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
134.27
TPSA
83.83

LogP / Solubility

WLOGP
6.27
MLOGP
5.55
XLogP3
6.6
Consensus LogP
6.14
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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