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CAS 1318173-53-3 Aphagranin A molecular structure lightbox
CAS RN: 1318173-53-3

Aphagranin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1318173-53-3
  • Purity/Analytical Methods: >99.0%
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1318173-53-3 / (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 1318173-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1318173-53-3
Multi CAS
No
Molecular Formula
C33H54O6
Molecular Weight
546.800000
Exact Mass
546.392039
SMILES
C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4[C@H](CC(=O)[C@H](C(C)(C)OC)O)C(OC)OC)C)C)(C)C
InChI
InChI=1S/C33H54O6/c1-29(2)25-12-11-23-22(31(25,5)16-15-26(29)35)14-18-32(6)21(13-17-33(23,32)7)20(28(37-8)38-9)19-24(34)27(36)30(3,4)39-10/h11,20-22,25,27-28,36H,12-19H2,1-10H3/t20-,21-,22-,25-,27+,31+,32-,33+/m0/s1
InChIKey
AFCYWZPQVMRZHS-FHUISOBUSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.88
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
152
TPSA
82.06

LogP / Solubility

WLOGP
6.14
MLOGP
5.45
XLogP3
5.2
Consensus LogP
5.6
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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
Yes
Log Kp (skin permeation)
-1.7

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
8.5

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