chempirical

Cyclosporin C

C62H111N11O13CAS 59787-61-01218.63 g/mol

Open in Covalent MOL file
ONHONONONHONONHONHONONONONHOHO
AlcoholAlkeneAmideLactam

Properties

Molecular formula
C62H111N11O13
Molar mass
1218.63 g/mol
Exact mass
1217.8363 Da
logP
2.24Crippen estimate
Polar surface area
299.0 Ų
H-bond donors / acceptors
6 / 13
Rotatable bonds
15
Stereocentres
R, R, S, S, S, S, S, S, R, S, S, S, 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
59787-61-0
SMILES
C/C=C/C[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=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)N1C)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)[C@@H](C)O)O
InChIKey
JTOKYIBTLUQVQV-QRVTZXGZSA-N
InChI
InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+/t39-,40+,41-,42-,43+,44+,45+,46+,48+,49+,50+,51+,52-/m1/s1

Weigh it out

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

Work with Cyclosporin C

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

Cyclosporin D63775-96-294 % similar Cyclosporin A59865-13-384 % similar Cyclosporin H83602-39-584 % similar Geclosporin74436-00-382 % similar Cyclosporin L108027-39-076 % similar Valspodar121584-18-772 % similar Isocyclosporin A59865-16-662 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-530 % similar

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

Elsewhere

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