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Molecule
Fumagillin
CAS: 23110-15-8 · C26H34O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23110-15-8
- Molecular Formula
- C26H34O7
- Molecular Mass
- 458.55 g/mol
Identifiers
CAS Registry Number
23110-15-8
SMILES
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChI Key
NGGMYCMLYOUNGM-CSDLUJIJSA-N
InChI
InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
Names and Synonyms
- Fumagillin Common Name
- Fumidil Synonym
- 2,4,6,8-Decatetraenedioic acid, 1-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, (2E,4E,6E,8E)- Synonym
- Fumagillin Synonym
- Fumagillin DCH Synonym
- Amebacilin Synonym
- Fugillin Synonym
- Fumadil B Synonym
- (-)-Fumagillin Synonym
- NSC 9168 Synonym
- ZGN 201 Synonym
- 2,4,6,8-Decatetraenedioic acid, mono[4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl] ester Synonym
- 2,4,6,8-Decatetraenedioic acid, mono[5-methoxy-4-[2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, [3R-[3α,4α(2R*,3R*),5β,6β(2E,4E,6E,8E)]]- Synonym
- 2,4,6,8-Decatetraenedioic acid 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl ester Synonym
- 2,4,6,8-Decatetraenedioic acid, mono[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, (2E,4E,6E,8E)- Synonym
- 1-Oxaspiro[2.5]octane, 2,4,6,8-decatetraenedioic acid deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.55 g/mol | CAS Common Chemistry |
| 458.5510000000004 g/mol | RDKit | |
| 458.551 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=CC=CC=CC=CC(=O)OC1CCC2(OC2)C(C1OC)C3(OC3CC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGGMYCMLYOUNGM-CSDLUJIJSA-N | CAS Common Chemistry |
| Melting Point | 194.5 °C | CAS Common Chemistry |
| Name | Fumagillin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.89 Ų | RDKit |
| 91.29 Ų | chempirical lib | |
| LogP | 3.9154000000000035 | RDKit |
| 3.9154 | RDKit | |
| Molar Refractivity | 123.60580000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 458.230453428 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 |
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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 = 458.55 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
