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Molecule
Leptomycin
CAS: 87081-35-4 · C33H48O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87081-35-4
- Molecular Formula
- C33H48O6
- Molecular Mass
- 540.74 g/mol
Identifiers
CAS Registry Number
87081-35-4
SMILES
CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChI Key
YACHGFWEQXFSBS-XYERBDPFSA-N
InChI
InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
Names and Synonyms
- Leptomycin Common Name
- 2,10,12,16,18-Nonadecapentaenoic acid, 19-[(2S,3S)-3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-, (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)- Synonym
- 2,10,12,16,18-Nonadecapentaenoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo- Synonym
- (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,6-Dihydro-3-methyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-2,10,12,16,18-nonadecapentaenoic acid Synonym
- Leptomycin B Synonym
- Elactocin Synonym
- PD 114720 Synonym
- Antibiotic CL 1957A Synonym
- NSC 364372 Synonym
- CI 940 Synonym
- CL 1957A Synonym
- Antibiotic CI 940 Synonym
- Mantuamycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.74 g/mol | CAS Common Chemistry |
| 540.7410000000002 g/mol | RDKit | |
| 540.741 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Leptomycin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=C(C)CC(C)C(O)C(C(=O)C(C=C(C=CCC(C=C(C=CC1OC(=O)C=CC1C)CC)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YACHGFWEQXFSBS-XYERBDPFSA-N | CAS Common Chemistry |
| Name | Leptomycin B | CAS Common Chemistry |
| Leptomycin | CAS Common Chemistry | |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 6.784700000000008 | RDKit |
| 6.7847 | RDKit | |
| Molar Refractivity | 156.89159999999978 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 540.3450892559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 540.74 g/mol. Edit any field — others recompute live.
