chempirical

Cyclosporin L

C61H109N11O12CAS 108027-39-01188.61 g/mol

Open in Covalent MOL file
ONONONHONONHONHONONONONHONHHO
AlcoholAlkeneAmideLactam

Properties

Molecular formula
C61H109N11O12
Molar mass
1188.61 g/mol
Exact mass
1187.8257 Da
logP
2.93Crippen estimate
Polar surface area
287.6 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
15
Stereocentres
S, S, S, S, S, R, S, S, S, S, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
108027-39-0
SMILES
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChIKey
ZSNYYEIGOZADKA-WKHWYDSQSA-N
InChI
InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)49-55(78)64-42(25-2)58(81)67(18)32-47(73)68(19)43(28-33(3)4)54(77)65-48(37(11)12)61(84)69(20)44(29-34(5)6)53(76)62-40(16)52(75)63-41(17)57(80)70(21)45(30-35(7)8)59(82)71(22)46(31-36(9)10)60(83)72(23)50(38(13)14)56(79)66-49/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)(H,66,79)/b26-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • (3R,4R)-3-Hydroxy-5-[(E)-1-propenyl]cyclo[L-leu-L-abu-sar-N-methyl-L-leu-L-val-N-methyl-L-leu-L-ala-D-ala-N-methyl-L-leu-N-methyl-L-leu-N-methyl-L-val-]

Work with Cyclosporin L

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Valspodar121584-18-765 % similar Basifungin127785-64-232 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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