Back to Search
Molecule
Podophyllotoxin Glucoside
CAS: 16481-54-2 · C28H32O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16481-54-2
- Molecular Formula
- C28H32O13
- Molecular Mass
- 576.55 g/mol
Identifiers
CAS Registry Number
16481-54-2
SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChI Key
NXVJTGLCCSFGAT-QNDDJFOYSA-N
InChI
InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1
Names and Synonyms
- Podophyllotoxin Glucoside Common Name
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)- Synonym
- Podophyllotoxin, β-D-glucopyranoside Synonym
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, [5R-(5α,5aβ,8aα,9α)]- Synonym
- Podophyllotoxin glucoside Synonym
- (5R,5aR,8aR,9R)-9-(β-D-Glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one Synonym
- Podophyllotoxin β-D-glucoside Synonym
- Podophyllotoxin 3-β-D-glucopyranoside Synonym
- Podophyllotoxin 4-O-glucoside Synonym
- NSC 163024 Synonym
- Podophyllotoxin-4-O-β-D-glucopyranoside Synonym
- Podophyllotoxin 1-O-β-D-glycoside Synonym
- Podophyllotoxin 7′-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.55 g/mol | CAS Common Chemistry |
| 576.5510000000002 g/mol | RDKit | |
| 576.551 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2C(OC3OC(CO)C(O)C(O)C3O)C4=CC=5OCOC5C=C4C(C6=CC(OC)=C(OC)C(OC)=C6)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NXVJTGLCCSFGAT-QNDDJFOYSA-N | CAS Common Chemistry |
| Melting Point | 149-152 °C | CAS Common Chemistry |
| Name | Podophyllotoxin glucoside | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 171.82999999999998 Ų | RDKit |
| 171.83 Ų | RDKit | |
| LogP | 0.23339999999999983 | RDKit |
| 0.2334 | RDKit | |
| Molar Refractivity | 136.03819999999993 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 576.1842910839998 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 |
|---|
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.
External Resources
Convert
Quick conversion
MW = 576.55 g/mol. Edit any field — others recompute live.
