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Molecule

(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

CAS: 146478-72-0 · C27H41NO8

2D Structure

3D Structure

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Basic Information

CAS Registry Number
146478-72-0
Molecular Formula
C27H41NO8
Molecular Mass
507.62 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • (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 Synonym
  • 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)- Synonym
  • 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*]]- Synonym
  • 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)- Synonym
  • (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 Synonym
  • WB 2663B Synonym
  • FR 901464 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 507.62 g/mol CAS Common Chemistry
507.6240000000003 g/mol RDKit
507.624 g/mol RDKit
Canonical SMILES O=C(OC(C=CC(=O)NC1CC(C)C(OC1C)CC=C(C=CC2OC(O)(C)CC3(OC3)C2O)C)C)C CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=PJKVJJDQXZARCA-QHYZBLTGSA-N CAS Common Chemistry
Melting Point 65-70 °C @ Solvent: Hexane CAS Common Chemistry
Name (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 CAS Common Chemistry
Heavy Atom Count 36 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 3 RDKit
Rotatable Bonds 8 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 130.34 Ų RDKit
127.04 Ų chempirical lib
LogP 3.152700000000002 RDKit
3.1527 RDKit
Molar Refractivity 134.6534 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.7037 RDKit
0.7 chempirical lib
Exact Mass 507.2832172719999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 507.62 g/mol. Edit any field — others recompute live.

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