Back to Search
Molecule
7-Xylosyl-10-Deacetyltaxol
CAS: 90332-63-1 · C50H57NO17
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90332-63-1
- Molecular Formula
- C50H57NO17
- Molecular Mass
- 944.00 g/mol
Identifiers
CAS Registry Number
90332-63-1
SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChI Key
ORKLEZFXASNLFJ-DYLQFHMVSA-N
InChI
InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1
Names and Synonyms
- 7-Xylosyl-10-Deacetyltaxol Systematic Name
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(β-D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- Synonym
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(β-D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]- Synonym
- 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv. Synonym
- 10-Deacetyltaxol 7-xyloside Synonym
- 10-Deacetyl-7-xylosyltaxol Synonym
- 7-Xylosyl-10-deacetyltaxol Synonym
- 10-Deacetylpaclitaxel 7-xyloside Synonym
- 7β-Xylosyl-10-deacetyltaxol Synonym
- 10-Deacetyl-7-xylosylpaclitaxel Synonym
- 7-Xylosyl-10-deacetylpaclitaxel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 944.00 g/mol | CAS Common Chemistry |
| 943.9960000000001 g/mol | RDKit | |
| 943.996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3(OC(=O)C)COC3CC(OC4OCC(O)C(O)C4O)C2(C(=O)C(O)C5=C(C)C(OC(=O)C(O)C(NC(=O)C=6C=CC=CC6)C=7C=CC=CC7)CC1(O)C5(C)C)C)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORKLEZFXASNLFJ-DYLQFHMVSA-N | CAS Common Chemistry |
| Name | 7-Xylosyl-10-deacetyltaxol | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 277.63 Ų | RDKit |
| LogP | 2.2030000000000047 | RDKit |
| 2.203 | RDKit | |
| Molar Refractivity | 236.46909999999934 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 943.362649364 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 = 944.00 g/mol. Edit any field — others recompute live.
