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Molecule
Etoposide Phosphate
CAS: 117091-64-2 · C29H33O16P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117091-64-2
- Molecular Formula
- C29H33O16P
- Molecular Mass
- 668.54 g/mol
Identifiers
CAS Registry Number
117091-64-2
SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O
InChI Key
LIQODXNTTZAGID-OCBXBXKTSA-N
InChI
InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1
Names and Synonyms
- Etoposide Phosphate Common Name
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5-[3,5-dimethoxy-4-(phosphonooxy)phenyl]-9-[[4,6-O-(1R)-ethylidene-β-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-, (5R,5aR,8aR,9S)- Synonym
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5-[3,5-dimethoxy-4-(phosphonooxy)phenyl]-9-[(4,6-O-ethylidene-β-D-glucopyranosyl)oxy]-5,8,8a,9-tetrahydro-, [5R-[5α,5aβ,8aα,9β(R*)]]- Synonym
- Pyrano[3,2-d]-1,3-dioxin, furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one deriv. Synonym
- (5R,5aR,8aR,9S)-5-[3,5-Dimethoxy-4-(phosphonooxy)phenyl]-9-[[4,6-O-(1R)-ethylidene-β-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydrofuro[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one Synonym
- BMY 40481 Synonym
- Etoposide phosphate Synonym
- Etoposide 4′-phosphate Synonym
- Etopofos Synonym
- Etopophos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 668.54 g/mol | CAS Common Chemistry |
| 668.5410000000005 g/mol | RDKit | |
| 668.541 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C)C5=CC=6OCOC6C=C5C(C7=CC(OC)=C(OP(=O)(O)O)C(OC)=C7)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LIQODXNTTZAGID-OCBXBXKTSA-N | CAS Common Chemistry |
| Name | Etoposide phosphate | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 207.35999999999999 Ų | RDKit |
| 207.36 Ų | RDKit | |
| 220.95 Ų | chempirical lib | |
| LogP | 1.1044999999999991 | RDKit |
| 1.1045 | RDKit | |
| Molar Refractivity | 149.3526999999999 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5517 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 668.150621606 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 668.54 g/mol. Edit any field — others recompute live.
