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CAS 228259-16-3 Hypoglaunine A molecular structure lightbox
CAS RN: 228259-16-3

Hypoglaunine A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS228259-16-3
  • Purity/Analytical Methods: >99.0%
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228259-16-3 / (18,19,21,22,24-pentaacetyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl furan-3-carboxylate

Standard CAS: 228259-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228259-16-3
Multi CAS
No
Molecular Formula
C41H47NO20
Molecular Weight
873.800000
Exact Mass
873.269143
SMILES
CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-34(48)24-11-13-53-15-24)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3
InChIKey
SNHDYNFTVFWAHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
8
H-bond acceptors
21
H-bond donors
2
Molar refractivity
198.97
TPSA
286.12

LogP / Solubility

WLOGP
1.04
MLOGP
0.99
XLogP3
0.2
Consensus LogP
0.74
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.32

Drug-likeness / Medicinal Chemistry

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

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