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Molecule
Wortmannin
CAS: 19545-26-7 · C23H24O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19545-26-7
- Molecular Formula
- C23H24O8
- Molecular Mass
- 428.44 g/mol
Identifiers
CAS Registry Number
19545-26-7
SMILES
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChI Key
QDLHCMPXEPAAMD-QAIWCSMKSA-N
InChI
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
Names and Synonyms
- Wortmannin Common Name
- 3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 11-(acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)- Synonym
- 3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 11-(acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, [1S-(1α,6bα,9aβ,11α,11bβ)]- Synonym
- (1S,6bR,9aS,11R,11bR)-11-(Acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-3H-furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione Synonym
- Wortmannin Synonym
- KY 12420 Synonym
- (+)-Wortmannin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.44 g/mol | CAS Common Chemistry |
| 428.4370000000003 g/mol | RDKit | |
| 428.437 g/mol | RDKit | |
| 459.36 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Wortmannin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(COC)C2(C3=C(OC=C13)C(=O)C4=C2C(OC(=O)C)CC5(C(=O)CCC45)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | Wortmannin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.11000000000001 Ų | RDKit |
| 109.11 Ų | RDKit | |
| LogP | 2.5364000000000004 | RDKit |
| 2.5364 | RDKit | |
| Molar Refractivity | 104.50500000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5652 | RDKit |
| Exact Mass | 428.14711772799996 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 |
|---|
200 ppm
180
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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 = 428.44 g/mol. Edit any field — others recompute live.
