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Molecule
9-Dihydro-13-Acetylbaccatin Iii
CAS: 142203-65-4 · C33H42O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 142203-65-4
- Molecular Formula
- C33H42O12
- Molecular Mass
- 630.69 g/mol
Identifiers
CAS Registry Number
142203-65-4
SMILES
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChI Key
WPPPFZJNKLMYBW-FAEUQDRCSA-N
InChI
InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1
Names and Synonyms
- 9-Dihydro-13-Acetylbaccatin Iii Systematic Name
- 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)- Synonym
- 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, [2aR-(2aα,4β,4aβ,5α,6β,9α,11α,12α,12aα,12bα)]- Synonym
- Di-O-deacetylbaccatin VI Synonym
- 13-Acetyl-9-dihydrobaccatin III Synonym
- 9-Dihydro-13-acetylbaccatin III Synonym
- 7,9-dideacetylbaccatin VI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 630.69 g/mol | CAS Common Chemistry |
| 630.6870000000001 g/mol | RDKit | |
| 630.687 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C)C(O)C(OC(=O)C)C4=C(C)C(OC(=O)C)CC1(O)C4(C)C)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WPPPFZJNKLMYBW-FAEUQDRCSA-N | CAS Common Chemistry |
| Name | 9-Dihydro-13-acetylbaccatin III | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 175.12 Ų | RDKit |
| LogP | 2.015199999999999 | RDKit |
| 2.0152 | RDKit | |
| Molar Refractivity | 155.26589999999976 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 630.267626784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 630.69 g/mol. Edit any field — others recompute live.
