chempirical

Tanespimycin

C31H43N3O8CAS 75747-14-7585.70 g/mol

Open in Covalent MOL file
HNOOHONH2OOONHOO
AlcoholAlkeneEtherKetoneSecondary amine

Properties

Molecular formula
C31H43N3O8
Molar mass
585.70 g/mol
Exact mass
585.3050 Da
logP
3.79Crippen estimate
Polar surface area
170.8 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
6
Stereocentres
R, S, R, 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
75747-14-7
SMILES
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)[C@H](OC(=N)O)[C@@H](OC)/C=CC=C(/C)C(O)=NC(=CC1=O)C2=O
InChIKey
AYUNIORJHRXIBJ-TXHRRWQRSA-N
InChI
InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • Geldanamycin, 17-demethoxy-17-(2-propenylamino)-
  • 2-Azabicyclo[16.3.1]docosane, geldanamycin deriv.
  • 17-Demethoxy-17-(2-propenylamino)geldanamycin
  • CP 127374
  • 17-(Allylamino)-17-demethoxygeldanamycin
  • NSC 330507
  • 17-(Allylamino)geldanamycin
  • 17-Demethoxy-17-allylaminogeldanamycin
  • 17AAG
  • KOS 953
  • 17-(Allylamino)-17-desmethylgeldanamycin
  • BMS 722782
  • 17-N-Allylamino-17-demethoxygeldanamycin
  • 17-Allylaminodemethoxygeldanamycin
  • A 8476

Work with Tanespimycin

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

Geldanamycin30562-34-678 % similar

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

Elsewhere

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