Back to Search
Molecule
10-Deacetylbaccatin
CAS: 32981-86-5 · C29H36O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32981-86-5
- Molecular Formula
- C29H36O10
- Molecular Mass
- 544.60 g/mol
Identifiers
CAS Registry Number
32981-86-5
SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChI Key
YWLXLRUDGLRYDR-ZHPRIASZSA-N
InChI
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
Names and Synonyms
- 10-Deacetylbaccatin Systematic Name
- 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)- Synonym
- Tax-11-en-9-one, 5β,20-epoxy-1,2α,4,7β,10β,13α-hexahydroxy-, 4-acetate 2-benzoate Synonym
- 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, [2aR-(2aα,4β,4aβ,6β,9α,11α,12α,12aα,12bα)]- Synonym
- (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one Synonym
- 10-Deacetylbaccatin III Synonym
- 10-Desacetylbaccatin III Synonym
- NSC 251677 Synonym
- 10β-Deacetylbaccatin III Synonym
- 10-Deacetylbaccatin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.60 g/mol | CAS Common Chemistry |
| 544.5970000000002 g/mol | RDKit | |
| 544.597 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/10-Deacetylbaccatin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(O)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWLXLRUDGLRYDR-ZHPRIASZSA-N | CAS Common Chemistry |
| Melting Point | 221-223 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 10-Deacetylbaccatin III | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 159.82 Ų | RDKit |
| LogP | 1.0818000000000003 | RDKit |
| 1.0818 | RDKit | |
| Molar Refractivity | 135.17169999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6207 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 544.230847352 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 = 544.60 g/mol. Edit any field — others recompute live.
