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Molecule
Trillin
CAS: 14144-06-0 · C33H52O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14144-06-0
- Molecular Formula
- C33H52O8
- Molecular Mass
- 576.77 g/mol
Identifiers
CAS Registry Number
14144-06-0
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
WXMARHKAXWRNDM-GAMIEDRGSA-N
InChI
InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
Names and Synonyms
- Trillin Synonym
- β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl Synonym
- Diosgenin β-D-glucopyranoside Synonym
- Trillin Synonym
- Spirostan, β-D-glucopyranoside deriv. Synonym
- Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], β-D-glucopyranoside deriv. Synonym
- (3β,25R)-Spirost-5-en-3-yl β-D-glucopyranoside Synonym
- Diosgenin 3-O-β-D-glucopyranoside Synonym
- Alliumoside A Synonym
- Funkioside A Synonym
- Polygonatoside A Synonym
- Prosapogenin D′3 Synonym
- Diosgenin β-D-glucoside Synonym
- Polyphyllin A Synonym
- Melongoside B Synonym
- Collettiside I Synonym
- Diosgenin glucoside Synonym
- Diosgenin 3-β-D-glucoside Synonym
- Disogluside Synonym
- Lilioglycoside A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.77 g/mol | CAS Common Chemistry |
| 576.7710000000002 g/mol | RDKit | |
| 576.771 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(C)CC7)C(C)C65)C3(C)CC2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXMARHKAXWRNDM-GAMIEDRGSA-N | CAS Common Chemistry |
| Melting Point | 275-280 °C (decomp) @ Solvent: Methanol | CAS Common Chemistry |
| Name | Trillin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 117.84000000000002 Ų | RDKit |
| 117.84 Ų | RDKit | |
| LogP | 3.538100000000002 | RDKit |
| 3.5381 | RDKit | |
| Molar Refractivity | 150.3341999999998 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9394 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 576.3662186239999 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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0 ppm
| 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 = 576.77 g/mol. Edit any field — others recompute live.
