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CAS 120705-67-1 (5R,6S)-6-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 2-propenyl ester molecular structure lightbox
CAS RN: 120705-67-1

(5R,6S)-6-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 2-propenyl ester

  • Product code: SSC-021864
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 120705-67-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

120705-67-1 / prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SCHEMBL13979399 | AKOS015964894

Standard CAS: 120705-67-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120705-67-1
Multi CAS
Yes
Molecular Formula
C21H33NO5SSi
Molecular Weight
439.600000
Exact Mass
439.184871
SMILES
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)OCC=C)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C21H33NO5SSi/c1-8-11-26-20(24)16-17(14-10-9-12-25-14)28-19-15(18(23)22(16)19)13(2)27-29(6,7)21(3,4)5/h8,13-15,19H,1,9-12H2,2-7H3/t13-,14-,15+,19-/m1/s1
InChIKey
MASHLNCIEFIURF-BKEDOTJMSA-N
Synonyms
SCHEMBL13979399 AKOS015964894

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
116.62
TPSA
65.07

LogP / Solubility

WLOGP
4.05
MLOGP
3.59
XLogP3
4.05
Consensus LogP
3.9
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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