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CAS 1902173-22-1 Spiratisanin C molecular structure lightbox
CAS RN: 1902173-22-1

Spiratisanin C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1902173-22-1
  • Purity/Analytical Methods: >99.0%
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1902173-22-1 / (13-hydroxy-5,5,13-trimethyl-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl)methyl 3-phenylprop-2-enoate

Standard CAS: 1902173-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1902173-22-1
Multi CAS
No
Molecular Formula
C29H40O3
Molecular Weight
436.600000
Exact Mass
436.297745
SMILES
CC1(CCCC2(C1CCC34C2CC(CC3)C(C4)(C)O)COC(=O)C=CC5=CC=CC=C5)C
InChI
InChI=1S/C29H40O3/c1-26(2)14-7-15-29(20-32-25(30)11-10-21-8-5-4-6-9-21)23(26)13-17-28-16-12-22(18-24(28)29)27(3,31)19-28/h4-6,8-11,22-24,31H,7,12-20H2,1-3H3/b11-10+/t22-,23+,24+,27+,28+,29-/m0/s1
InChIKey
YDPXDNLXYLVVBP-WSWVWNCSSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
127.73
TPSA
46.53

LogP / Solubility

WLOGP
6.41
MLOGP
5.67
XLogP3
7.2
Consensus LogP
6.43
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
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)
-0.83

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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