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Molecule
Oligomycin A
CAS: 579-13-5 · C45H74O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 579-13-5
- Molecular Formula
- C45H74O11
- Molecular Mass
- 791.08 g/mol
Identifiers
CAS Registry Number
579-13-5
SMILES
CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C
InChI Key
MNULEGDCPYONBU-AWJDAWNUSA-N
InChI
InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1
Names and Synonyms
- Oligomycin A Common Name
- Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2′-[2H]pyran]-3,9,13-trione, 22-ethyl-3′,4′,5′,6′-tetrahydro-7,11,14,15-tetrahydroxy-6′-[(2R)-2-hydroxypropyl]-5′,6,8,10,12,14,16,28,29-nonamethyl-, (1R,2′R,4E,5′S,6S,6′S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)- Synonym
- Oligomycin A Synonym
- Spiro[2,26-dioxabicyclo[23.3.1]nonacosane-27,2′-[2H]pyran], oligomycin A deriv. Synonym
- (1R,2′R,4E,5′S,6S,6′S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-22-Ethyl-3′,4′,5′,6′-tetrahydro-7,11,14,15-tetrahydroxy-6′-[(2R)-2-hydroxypropyl]-5′,6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2′-[2H]pyran]-3,9,13-trione Synonym
- MCH 32 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 791.08 g/mol | CAS Common Chemistry |
| 791.0759999999999 g/mol | RDKit | |
| 791.076 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.116 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC2C(C)C(OC3(OC(CC(O)C)C(C)CC3)C2C)CCC(C=CC=CCC(C)C(O)C(O)(C(=O)C(C)C(O)C(C(=O)C(C)C(O)C(C=C1)C)C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MNULEGDCPYONBU-AWJDAWNUSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C | CAS Common Chemistry |
| Name | Oligomycin A | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 180.04999999999998 Ų | RDKit |
| 180.05 Ų | RDKit | |
| LogP | 5.882600000000007 | RDKit |
| 5.8826 | RDKit | |
| Molar Refractivity | 214.9109999999992 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 790.523113188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 791.08 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
