chempirical

Valspodar

C63H111N11O12CAS 121584-18-71214.65 g/mol

Open in Covalent MOL file
OONHONONONHONONHONHONONONON
AlkeneAmideKetoneLactam

Properties

Molecular formula
C63H111N11O12
Molar mass
1214.65 g/mol
Exact mass
1213.8414 Da
logP
3.72Crippen estimate
Polar surface area
275.6 Ų
H-bond donors / acceptors
4 / 12
Rotatable bonds
15
Stereocentres
R, S, S, S, S, S, S, R, S, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
121584-18-7
SMILES
C/C=C/C[C@@H](C)C(=O)[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
InChIKey
YJDYDFNKCBANTM-QCWCSKBGSA-N
InChI
InChI=1S/C63H111N11O12/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/h26-27,34-47,49-52H,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+/m1/s1

Weigh it out

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

Work with Valspodar

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 L108027-39-065 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook