chempirical

Bafilomycin

C35H58O9CAS 88899-55-2622.84 g/mol

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AlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C35H58O9
Molar mass
622.84 g/mol
Exact mass
622.4081 Da
logP
4.69Crippen estimate
Polar surface area
134.9 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
7
Stereocentres
R, S, S, S, R, S, R, S, R, R, S, Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
88899-55-2
SMILES
CO/C1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey
XDHNQDDQEHDUTM-JQWOJBOSSA-N
InChI
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Oxacyclohexadeca-3,5,11,13-tetraen-2-one, 8-hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyl-, (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-
  • Hygrolidin, 21-O-de(3-carboxy-1-oxo-2-propenyl)-2-demethyl-2-methoxy-24-methyl-
  • Oxacyclohexadecane, hygrolidin deriv.
  • (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-Hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one
  • Bafilomycin A1
  • Oxacyclohexadeca-3,5,11,13-tetraen-2-one, 8-hydroxy-16-[2-hydroxy-1-methyl-3-[tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyl-, [7R-[3Z,5E,7R*,8S*,9S*,11E,13E,15S*,16R*[1S*,2R*,3S*(2R*,4R*,5S*,6R*)]]]-
  • (-)-Bafilomycin A1
  • NSC 381866

Work with Bafilomycin

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

Elsewhere

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