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Molecule
Physalin L
CAS: 113146-74-0 · C28H32O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113146-74-0
- Molecular Formula
- C28H32O10
- Molecular Mass
- 528.55 g/mol
Identifiers
CAS Registry Number
113146-74-0
SMILES
C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3[C@H](O)C=C2C=CCC(=O)[C@@]21C
InChI Key
CUSXWWXXAPEFHY-HRLARMCRSA-N
InChI
InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1
Names and Synonyms
- Physalin L Common Name
- 1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c′]bisoxocin-4,8,11,19(1H,8aH)-tetrone, 2,3,6,6a,9,10,10a,10b,12,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)- Synonym
- 16,24-Cyclo-13,14-secoergosta-3,5-diene-18,26-dioic acid, 14,17-epoxy-7,13,14,20,22-pentahydroxy-1,15-dioxo-, γ-lactone δ-lactone, (7α,14α,16β,22α,25S)- Synonym
- (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)-2,3,6,6a,9,10,10a,10b,12,16,16a,17-Dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-1,17:2,6-dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c′]bisoxocin-4,8,11,19(1H,8aH)-tetrone Synonym
- 1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c′]bisoxocin-4,8,11,19(1H,8aH)-tetrone, 2,3,6,6a,9,10,10a,10b,12,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, [1S-(1α,2β,3β,6β,6aα,8aα,10aα,10bβ,16α,16aβ,17β,18aS*)]- Synonym
- Physalin L Synonym
- (-)-Physalin L Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.55 g/mol | CAS Common Chemistry |
| 528.5540000000003 g/mol | RDKit | |
| 528.554 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(C)(C1C)C3C(=O)C4(O)OC35C(O)(C(=O)OC25C)CCC6C4C(O)C=C7C=CCC(=O)C76C | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CUSXWWXXAPEFHY-HRLARMCRSA-N | CAS Common Chemistry |
| Name | Physalin L | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 156.66000000000003 Ų | RDKit |
| 156.66 Ų | RDKit | |
| LogP | 0.5098 | RDKit |
| Molar Refractivity | 125.65240000000007 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 528.199547224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 528.55 g/mol. Edit any field — others recompute live.
