chempirical

Tb500

C38H68N10O14CAS 885340-08-9889.02 g/mol

Open in Covalent MOL file
ONHOHOONHOHONHONH2OHONHONH2NHONH2NHONHOOH
AlcoholAmideCarboxylic acidPrimary amine

Properties

Molecular formula
C38H68N10O14
Molar mass
889.02 g/mol
Exact mass
888.4916 Da
logP
-4.32Crippen estimate
Polar surface area
413.9 Ų
H-bond donors / acceptors
14 / 14
Rotatable bonds
32
Stereocentres
R, S, S, S, R, S, S, S, Sin SMILES atom 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
885340-08-9
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChIKey
ADKDNDYYIZUVCZ-ZQNQAVPYSA-N
InChI
InChI=1S/C38H68N10O14/c1-19(2)18-27(42-22(5)51)35(58)44-23(10-6-8-16-39)32(55)43-24(11-7-9-17-40)33(56)47-30(20(3)49)36(59)45-25(13-15-29(53)54)34(57)48-31(21(4)50)37(60)46-26(38(61)62)12-14-28(41)52/h19-21,23-27,30-31,49-50H,6-18,39-40H2,1-5H3,(H2,41,52)(H,42,51)(H,43,55)(H,44,58)(H,45,59)(H,46,60)(H,47,56)(H,48,57)(H,53,54)(H,61,62)/t20-,21-,23+,24+,25+,26+,27+,30+,31+/m1/s1

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Names and synonyms

1 names
  • Unii-qhk6Z47gtg

Work with Tb500

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

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