chempirical

(2Z,4S)-4-(Acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-2-pentenamide

C27H41NO8CAS 146478-72-0507.62 g/mol

Open in Covalent MOL file
OOONHOOHOHOO
AlcoholAlkeneEpoxideEsterEther

Properties

Molecular formula
C27H41NO8
Molar mass
507.62 g/mol
Exact mass
507.2832 Da
Melting point
65–70 °C
logP
3.15Crippen estimate
Polar surface area
130.3 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
8
Stereocentres
S, R, S, S, R, S, R, R, Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
146478-72-0
SMILES
CC(=O)O[C@@H](C)/C=CC(O)=N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIKey
PJKVJJDQXZARCA-QHYZBLTGSA-N
InChI
InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • 2-Pentenamide, 4-(acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-, (2Z,4S)-
  • 2-Pentenamide, 4-(acetyloxy)-N-[6-[5-(4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl)-3-methyl-2,4-pentadienyl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-, [3R-[3R*,4R*,5R*[1[2R*,3R*(2Z,4S*),5S*,6S*],2E,4E],7S*]]-
  • 2-Pentenamide, 4-(acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methyl-2,4-pentadienyl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-, (2Z,4S)-
  • WB 2663B
  • FR 901464

Work with (2Z,4S)-4-(Acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-2-pentenamide

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

Same formula

Latanoprostene bunod860005-21-6

Elsewhere

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