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Molecule
Baccatin Iii
CAS: 27548-93-2 · C31H38O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27548-93-2
- Molecular Formula
- C31H38O11
- Molecular Mass
- 586.63 g/mol
Identifiers
CAS Registry Number
27548-93-2
SMILES
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChI Key
OVMSOCFBDVBLFW-VHLOTGQHSA-N
InChI
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Names and Synonyms
- Baccatin Iii Common Name
- 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)- Synonym
- 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-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)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one Synonym
- Baccatin III Synonym
- NSC 330753 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 586.63 g/mol | CAS Common Chemistry |
| 586.6340000000004 g/mol | RDKit | |
| 586.634 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Baccatin_III | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVMSOCFBDVBLFW-VHLOTGQHSA-N | CAS Common Chemistry |
| Melting Point | 243-245 °C | CAS Common Chemistry |
| Name | Baccatin III | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 165.89000000000001 Ų | RDKit |
| 165.89 Ų | RDKit | |
| LogP | 1.6525999999999998 | RDKit |
| 1.6526 | RDKit | |
| Molar Refractivity | 144.71889999999988 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6129 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 586.2414120359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 586.63 g/mol. Edit any field — others recompute live.
