chempirical

Cyclosporin D

C63H113N11O12CAS 63775-96-21216.66 g/mol

Open in Covalent MOL file
ONHONONONHONONHONHONONONONHO
AlcoholAlkeneAmideLactam

Properties

Molecular formula
C63H113N11O12
Molar mass
1216.66 g/mol
Exact mass
1215.8570 Da
logP
3.52Crippen estimate
Polar surface area
278.8 Ų
H-bond donors / acceptors
5 / 12
Rotatable bonds
15
Stereocentres
R, R, S, S, S, S, S, S, R, S, S, Sin 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
63775-96-2
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(C)C)O
InChIKey
ZNVBEWJRWHNZMK-SYOLRUPNSA-N
InChI
InChI=1S/C63H113N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-53,76H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+,53-/m1/s1

Weigh it out

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

Work with Cyclosporin D

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 C59787-61-094 % similar Cyclosporin A59865-13-389 % similar Cyclosporin H83602-39-589 % similar Cyclosporin L108027-39-080 % similar Valspodar121584-18-776 % similar Isocyclosporin A59865-16-665 % 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

Same formula

Geclosporin74436-00-3

Elsewhere

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