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Molecule
Thapsigargin
CAS: 67526-95-8 · C34H50O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67526-95-8
- Molecular Formula
- C34H50O12
- Molecular Mass
- 650.76 g/mol
Identifiers
CAS Registry Number
67526-95-8
SMILES
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChI Key
IXFPJGBNCFXKPI-FSIHEZPISA-N
InChI
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
Names and Synonyms
- Thapsigargin Synonym
- Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester Synonym
- Octanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester, [3S-[3α,3aβ,4α,6β,6aβ,7β,8α(Z),9bα]]- Synonym
- Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester Synonym
- Azuleno[4,5-b]furan, octanoic acid deriv. Synonym
- Thapsigargin Synonym
- (-)-Thapsigargin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 650.76 g/mol | CAS Common Chemistry |
| 650.7620000000005 g/mol | RDKit | |
| 650.762 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thapsigargin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(=C2C3OC(=O)C(O)(C)C3(O)C(OC(=O)CCC)CC(OC(=O)C)(C)C2C1OC(=O)CCCCCCC)C)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXFPJGBNCFXKPI-FSIHEZPISA-N | CAS Common Chemistry |
| Name | (-)-Thapsigargin | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 171.96 Ų | RDKit |
| LogP | 3.9279000000000033 | RDKit |
| 3.9279 | RDKit | |
| Molar Refractivity | 163.78659999999968 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7353 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 650.3302270400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 650.76 g/mol. Edit any field — others recompute live.
