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CAS 1902173-16-3 Spiratisanin A molecular structure lightbox
CAS RN: 1902173-16-3

Spiratisanin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1902173-16-3
  • Purity/Analytical Methods: >99.0%
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1902173-16-3 / [(1R,2R,4R,9R,10S,12S,13R)-13-hydroxy-5,5,9,13-tetramethyl-2-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] (E)-3-phenylprop-2-enoate

Standard CAS: 1902173-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1902173-16-3
Multi CAS
No
Molecular Formula
C29H40O3
Molecular Weight
436.600000
Exact Mass
436.297745
SMILES
C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2C[C@H](CC3)[C@](C4)(C)O)OC(=O)/C=C/C5=CC=CC=C5)(C)C
InChI
InChI=1S/C29H40O3/c1-26(2)14-8-15-27(3)22(26)18-24(32-25(30)12-11-20-9-6-5-7-10-20)29-16-13-21(17-23(27)29)28(4,31)19-29/h5-7,9-12,21-24,31H,8,13-19H2,1-4H3/b12-11+/t21-,22+,23-,24+,27+,28+,29+/m0/s1
InChIKey
MEPUSQCBPSPYRT-AYYRDFQLSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
127.71
TPSA
46.53

LogP / Solubility

WLOGP
6.41
MLOGP
5.67
XLogP3
7.1
Consensus LogP
6.39
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84

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
10

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