Back to Search
(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
Loading 3D structure...
Basic Information
CAS Registry Number:
146478-72-0
Molecular Formula:
C27H41NO8
Molecular Mass:
507.62 g/mol
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
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)-
(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
WB 2663B
FR 901464
Identifiers:
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:
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
Key Properties
Melting Point
65-70 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.62 g/mol | CAS Common Chemistry |
| 507.6240000000003 g/mol | RDKit | |
| 507.2832172719999 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 |
| LogP | 3.152700000000002 | RDKit |
| Molar Refractivity | 134.6534 | RDKit |
