Lefamulin
C28H45NO5S
1061337-51-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  36 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.3530 4.4334 0.0 0
M  V30 2 C 6.2387 6.8761 0.0 0
M  V30 3 O 0.0000 5.2828 0.0 0
M  V30 4 O 3.6731 2.1506 0.0 0
M  V30 5 O 7.3002 5.8192 0.0 0
M  V30 6 C 8.6340 5.0492 0.0 0
M  V30 7 C 9.9676 5.8192 0.0 0
M  V30 8 O 8.6340 3.5092 0.0 0
M  V30 9 S 11.3013 5.0492 0.0 0
M  V30 10 C 6.0293 8.4618 0.0 0
M  V30 11 C 5.1279 1.3296 0.0 0
M  V30 12 C 5.9048 0.0000 0.0 0
M  V30 13 C 7.1963 1.8502 0.0 0
M  V30 14 O 13.9687 3.5092 0.0 0
M  V30 15 N 16.6360 8.1292 0.0 0
M  V30 16 C 3.8950 6.1249 0.0 0 CFG=2
M  V30 17 C 2.7387 5.1077 0.0 0 CFG=1
M  V30 18 C 3.8474 4.8051 0.0 0 CFG=1
M  V30 19 C 2.8170 7.4551 0.0 0
M  V30 20 C 3.2847 7.5389 0.0 0
M  V30 21 C 4.8367 6.2387 0.0 0 CFG=2
M  V30 22 C 1.4139 5.8930 0.0 0
M  V30 23 C 4.7367 3.2643 0.0 0 CFG=2
M  V30 24 C 3.2753 8.6643 0.0 0
M  V30 25 C 1.7514 7.3955 0.0 0
M  V30 26 C 5.9666 5.0492 0.0 0 CFG=2
M  V30 27 C 4.7010 7.6824 0.0 0 CFG=2
M  V30 28 C 5.8908 2.6673 0.0 0 CFG=2
M  V30 29 C 6.4357 3.4633 0.0 0
M  V30 30 C 12.6349 5.8192 0.0 0 CFG=2
M  V30 31 C 13.9687 5.0492 0.0 0 CFG=2
M  V30 32 C 12.6349 7.3592 0.0 0
M  V30 33 C 15.3024 5.8192 0.0 0
M  V30 34 C 13.9687 8.1292 0.0 0
M  V30 35 C 15.3024 7.3592 0.0 0 CFG=2
M  V30 36 H 2.6918 2.7982 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 18 1 CFG=3
M  V30 2 1 21 2 CFG=3
M  V30 3 2 3 22
M  V30 4 1 23 4 CFG=1
M  V30 5 1 5 6
M  V30 6 1 26 5 CFG=3
M  V30 7 1 6 7
M  V30 8 2 6 8
M  V30 9 1 7 9
M  V30 10 1 30 9 CFG=3
M  V30 11 1 27 10 CFG=1
M  V30 12 2 11 12
M  V30 13 1 28 11 CFG=1
M  V30 14 1 28 13 CFG=3
M  V30 15 1 31 14 CFG=1
M  V30 16 1 35 15 CFG=1
M  V30 17 1 16 17
M  V30 18 1 16 18
M  V30 19 1 16 19
M  V30 20 1 16 20 CFG=1
M  V30 21 1 17 21
M  V30 22 1 17 22 CFG=3
M  V30 23 1 17 36 CFG=1
M  V30 24 1 18 23
M  V30 25 1 19 24
M  V30 26 1 20 25
M  V30 27 1 21 26
M  V30 28 1 21 27
M  V30 29 1 22 25
M  V30 30 1 23 28
M  V30 31 1 24 27
M  V30 32 1 26 29
M  V30 33 1 28 29
M  V30 34 1 30 31
M  V30 35 1 30 32
M  V30 36 1 31 33
M  V30 37 1 32 34
M  V30 38 1 33 35
M  V30 39 1 34 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 16 17 18 21 23 26 27 28 30 31 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1061337-51-6

> <cas.index.name>
Acetic acid, 2-[[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester

> <molecular.formula>
C28H45NO5S

> <molecular.weight>
507.73

> <boiling.point.predicted>
618.6±55.0 °C    Press: 760 Torr

> <density.predicted>
1.19±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
14.45±0.60    Most Acidic Temp: 25 °C

$$$$
