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CAS 2130-22-5 Tetrahymanol acetate molecular structure lightbox
CAS RN: 2130-22-5

Tetrahymanol acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2130-22-5
  • Purity/Analytical Methods: >99.0%
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2130-22-5 / [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate

Standard CAS: 2130-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2130-22-5
Multi CAS
No
Molecular Formula
C32H54O2
Molecular Weight
470.800000
Exact Mass
470.412381
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
InChI
InChI=1S/C32H54O2/c1-21(33)34-26-15-18-30(7)23(28(26,4)5)14-20-32(9)25(30)12-11-24-29(6)17-10-16-27(2,3)22(29)13-19-31(24,32)8/h22-26H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,29-,30-,31+,32+/m0/s1
InChIKey
DPJNHLGIKPTUJC-ZLCFVSOESA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.97
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
140.29
TPSA
26.3

LogP / Solubility

WLOGP
8.82
MLOGP
7.79
XLogP3
10.7
Consensus LogP
9.1
Log S (ESOL)
-8.25
Class (ESOL)
Insoluble
Log S (Ali)
-9.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
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)
0.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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