chempirical

Isocyclosporin A

C62H111N11O12CAS 59865-16-61202.63 g/mol

Open in Covalent MOL file
ONONONHONONHONHONONONOOONHHN
AlkeneAmideEsterLactamLactoneSecondary amine

Properties

Molecular formula
C62H111N11O12
Molar mass
1202.63 g/mol
Exact mass
1201.8414 Da
logP
3.58Crippen estimate
Polar surface area
276.6 Ų
H-bond donors / acceptors
5 / 13
Rotatable bonds
15
Stereocentres
S, S, S, S, S, R, S, S, S, R, 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
59865-16-6
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)O[C@@H]([C@@H](C(=O)N1)NC)[C@H](C)C/C=C/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
QEKLELUAISGHEL-CGLBZJNRSA-N
InChI
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52-50(63-18)56(78)66-43(26-2)58(80)68(19)33-48(74)69(20)44(29-34(3)4)55(77)67-49(38(11)12)61(83)70(21)45(30-35(5)6)54(76)64-41(16)53(75)65-42(17)57(79)71(22)46(31-36(7)8)59(81)72(23)47(32-37(9)10)60(82)73(24)51(39(13)14)62(84)85-52/h25,27,34-47,49-52,63H,26,28-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/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 Isocyclosporin 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

Similar compounds

Cyclosporin L108027-39-075 % similar Geclosporin74436-00-365 % similar Cyclosporin D63775-96-265 % similar Cyclosporin C59787-61-062 % similar Valspodar121584-18-761 % similar Basifungin127785-64-232 % similar Didemnin B77327-05-031 % similar

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

Same formula

Cyclosporin A59865-13-3 Cyclosporin H83602-39-5

Elsewhere

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