Geldanamycin

C29H40N2O9CAS 30562-34-6560.64 g/mol

Open in Covalent MOL file
OOOHONH2OOONHOO
AlcoholAlkeneEtherKetone

Properties

Molecular formula
C29H40N2O9
Molar mass
560.64 g/mol
Exact mass
560.2734 Da
Melting point
252–255 °C
logP
3.66Crippen estimate
Polar surface area
168.0 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
4
Stereocentres
R, S, R, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 3 ECHA notifiers. Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
30562-34-6
SMILES
COC1=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
QTQAWLPCGQOSGP-KSRBKZBZSA-N
InChI
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • 2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, 9-carbamate
  • 2-Azabicyclo[16.3.1]docosane, geldanamycin deriv.
  • 2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, [8S-(4E,6Z,8R*,9R*,10E,12R*,13S*,14R*,16S*)]-
  • [8S-(4E,6Z,8R*,9R*,10E,12R*,13S*,14R*,16S*)]-9-[(Aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione
  • NSC 122750
  • NSC 212518
  • (+)-Geldanamycin
  • (8S,9S,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

Work with Geldanamycin

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

Tanespimycin75747-14-778 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia