chempirical

Pneumocandin B0

C50H80N8O17CAS 135575-42-71065.23 g/mol

Open in Covalent MOL file
OHNNHONONHONHONONHOHOHOHOHOOHONH2OHOHOHOH
AlcoholAmideLactamPhenol

Properties

Molecular formula
C50H80N8O17
Molar mass
1065.23 g/mol
Exact mass
1064.5641 Da
logP
-3.34Crippen estimate
Polar surface area
411.3 Ų
H-bond donors / acceptors
15 / 17
Rotatable bonds
20
Stereocentres
S, R, S, R, R, S, S, S, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
135575-42-7
SMILES
CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O
InChIKey
DQXPFAADCTZLNL-FXDJFZINSA-N
InChI
InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1

Weigh it out

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

Work with Pneumocandin B0

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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook