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CAS 1061337-51-6 Lefamulin molecular structure lightbox
CAS RN: 1061337-51-6

Lefamulin

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250127 5mg / 10mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-007945
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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: 0.1g
  • Available purity: ≥95%
  • 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 1061337-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

1061337-51-6 / [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate

Lefamulin(BC-3781) | CHEMBL3291398 | (3aR,4R,5R,7S,8S,9R,9aS,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-(((1R,2R,4R)-4-amino-2-hydroxycyclohexyl)thio)acetate

Standard CAS: 1061337-51-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1061337-51-6
Multi CAS
Yes
Molecular Formula
C28H45NO5S
Molecular Weight
507.700000
Exact Mass
507.301845
SMILES
C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CS[C@@H]4CC[C@H](C[C@H]4O)N)(C)C=C)O
InChI
InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1
InChIKey
KPVIXBKIJXZQJX-FCEONZPQSA-N
Synonyms
Lefamulin(BC-3781) CHEMBL3291398 (3aR,4R,5R,7S,8S,9R,9aS,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-(((1R,2R,4R)-4-amino-2-hydroxycyclohexyl)thio)acetate [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate 62B

Physical Properties

Boiling Point
618.6±55.0

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
138.72
TPSA
109.85

LogP / Solubility

WLOGP
3.87
MLOGP
3.44
XLogP3
4.3
Consensus LogP
3.87
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H330 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501

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