chempirical

Dm1-smcc

C51H66ClN5O16SCAS 1228105-51-81072.62 g/mol

Open in Covalent MOL file
OClNOOOONOSONOOONOOONHOOOH
AlcoholAlkeneAmideAryl halideCarbamateEpoxideEsterEtherLactamSulfide

Properties

Molecular formula
C51H66ClN5O16S
Molar mass
1072.62 g/mol
Exact mass
1071.3914 Da
logP
4.18Crippen estimate
Polar surface area
257.5 Ų
H-bond donors / acceptors
2 / 17
Rotatable bonds
13
Stereocentres
R, S, S, R, S, S, S, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
1228105-51-8
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)\C)OC)(NC(=O)O2)O
InChIKey
IADUWZMNTKHTIN-MLSWMBHTSA-N
InChI
InChI=1S/C51H66ClN5O16S/c1-27-10-9-11-37(69-8)51(67)25-35(70-49(66)53-51)28(2)45-50(4,72-45)38(24-42(61)55(6)33-21-31(20-27)22-34(68-7)44(33)52)71-47(64)29(3)54(5)39(58)18-19-74-36-23-43(62)56(46(36)63)26-30-12-14-32(15-13-30)48(65)73-57-40(59)16-17-41(57)60/h9-11,21-22,28-30,32,35-38,45,67H,12-20,23-26H2,1-8H3,(H,53,66)/b11-9+,27-10+/t28-,29+,30?,32?,35+,36?,37-,38+,45+,50+,51+/m1/s1

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Work with Dm1-smcc

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

Mertansine139504-50-060 % similar Ansamitocin P 366584-72-355 % similar

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

Elsewhere

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