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Molecule
Nomilin
CAS: 1063-77-0 · C28H34O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1063-77-0
- Molecular Formula
- C28H34O9
- Molecular Mass
- 514.57 g/mol
Identifiers
CAS Registry Number
1063-77-0
SMILES
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C
InChI Key
KPDOJFFZKAUIOE-WNGDLQANSA-N
InChI
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
Names and Synonyms
- Nomilin Synonym
- NSC 297134 Synonym
- Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 11-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)- Synonym
- Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furyl)decahydro-11-hydroxy-4b,7,7,11a,13a-pentamethyl-, acetate Synonym
- Nomilin Synonym
- Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, ε-lactone Synonym
- (1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-11-(Acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione Synonym
- Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 11-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,11a,13a-pentamethyl-, [1S-(1α,3aα,4aS*,4bβ,6aα,11α,11aβ,11bα,13aα)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.57 g/mol | CAS Common Chemistry |
| 514.5710000000003 g/mol | RDKit | |
| 514.571 g/mol | RDKit | |
| 545.494 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C12C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPDOJFFZKAUIOE-WNGDLQANSA-N | CAS Common Chemistry |
| Melting Point | 278-279 °C (decomp) | CAS Common Chemistry |
| Name | Nomilin | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.64000000000001 Ų | RDKit |
| 121.64 Ų | RDKit | |
| LogP | 3.6902000000000026 | RDKit |
| 3.6902 | RDKit | |
| Molar Refractivity | 125.64600000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 514.220282668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 514.57 g/mol. Edit any field — others recompute live.
