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Molecule
Cytochalasin B
CAS: 14930-96-2 · C29H37NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14930-96-2
- Molecular Formula
- C29H37NO5
- Molecular Mass
- 479.62 g/mol
Identifiers
CAS Registry Number
14930-96-2
SMILES
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)N=C(O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key
GBOGMAARMMDZGR-TYHYBEHESA-N
InChI
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
Names and Synonyms
- Cytochalasin B Common Name
- 2H-Oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-, (3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)- Synonym
- 2H-Oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 16-benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-, (E,E)-(5R,9R,12aS,13S,15S,15aS,16S,18aS)- Synonym
- 24-Oxa[14]cytochalasa-6(12),13,21-triene-1,23-dione, 7,20-dihydroxy-16-methyl-10-phenyl-, (7S,13E,16R,20R,21E)- Synonym
- (3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-6,7,8,9,10,12a,13,14,15,15a,16,17-Dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione Synonym
- Cytochalasin B Synonym
- Phomin Synonym
- 2H-Oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-, [5R-(3E,5R*,9R*,11E,12aS*,13S*,15S*,15aS*,16S*,18aS*)]- Synonym
- NSC 107658 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.62 g/mol | CAS Common Chemistry |
| 479.61700000000025 g/mol | RDKit | |
| 479.617 g/mol | RDKit | |
| Canonical SMILES | O=C1OC23C(=O)NC(CC=4C=CC=CC4)C3C(C(=C)C(O)C2C=CCC(C)CCCC(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBOGMAARMMDZGR-TYHYBEHESA-N | CAS Common Chemistry |
| Melting Point | 218-221 °C | CAS Common Chemistry |
| Name | Cytochalasin B | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 4.332400000000004 | RDKit |
| 4.3324 | RDKit | |
| Molar Refractivity | 136.0304 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5172 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 479.26717328399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 479.62 g/mol. Edit any field — others recompute live.
