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Etoposide Phosphate
CAS: 117091-64-2 | C29H33O16P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117091-64-2
Molecular Formula:
C29H33O16P
Molecular Mass:
668.54 g/mol
Names and Synonyms:
Etoposide Phosphate
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)-
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*)]]-
Pyrano[3,2-d]-1,3-dioxin, furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one deriv.
(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
BMY 40481
Etoposide phosphate
Etoposide 4′-phosphate
Etopofos
Etopophos
Identifiers:
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:
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
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 | 668.54 g/mol | CAS Common Chemistry |
| 668.5410000000005 g/mol | RDKit | |
| 668.150621606 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 |
| LogP | 1.1044999999999991 | RDKit |
| Molar Refractivity | 149.3526999999999 | RDKit |
