chempirical

Cyclosporin A

C62H111N11O12CAS 59865-13-31202.63 g/mol

Open in Covalent MOL file
ONONONHONONHONHONONONONONHHO
AlcoholAlkeneAmideLactam

Properties

Molecular formula
C62H111N11O12
Molar mass
1202.63 g/mol
Exact mass
1201.8414 Da
logP
3.27Crippen estimate
Polar surface area
278.8 Ų
H-bond donors / acceptors
5 / 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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
59865-13-3
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)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChIKey
PMATZTZNYRCHOR-CGLBZJNRSA-N
InChI
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1

Weigh it out

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

Work with Cyclosporin A

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cyclosporin H83602-39-5Diastereomer

Similar compounds

Cyclosporin L108027-39-091 % similar Cyclosporin D63775-96-289 % similar Geclosporin74436-00-389 % similar Cyclosporin C59787-61-084 % similar Valspodar121584-18-768 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-533 % similar Basifungin127785-64-231 % similar Didemnin B77327-05-030 % similar

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

Same formula

Isocyclosporin A59865-16-6

Elsewhere

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