chempirical

Geclosporin

C63H113N11O12CAS 74436-00-31216.66 g/mol

Open in Covalent MOL file
ONONONHONONHONHONONONONONHOH
AlcoholAlkeneAmideLactam

Properties

Molecular formula
C63H113N11O12
Molar mass
1216.66 g/mol
Exact mass
1215.8570 Da
logP
3.66Crippen estimate
Polar surface area
278.8 Ų
H-bond donors / acceptors
5 / 12
Rotatable bonds
16
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
74436-00-3
SMILES
CCC[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
ZMKGDQSIRSGUDJ-VSROPUKISA-N
InChI
InChI=1S/C63H113N11O12/c1-25-27-29-41(15)53(76)52-57(80)66-44(28-26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27,35-48,50-53,76H,26,28-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1

Weigh it out

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

Work with Geclosporin

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 A59865-13-389 % similar Cyclosporin H83602-39-589 % similar Cyclosporin C59787-61-082 % similar Cyclosporin L108027-39-080 % similar Valspodar121584-18-767 % similar Isocyclosporin A59865-16-665 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-530 % similar

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

Same formula

Cyclosporin D63775-96-2

Elsewhere

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