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Molecule
Retapamulin
CAS: 224452-66-8 · C30H47NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 224452-66-8
- Molecular Formula
- C30H47NO4S
- Molecular Mass
- 517.78 g/mol
Identifiers
CAS Registry Number
224452-66-8
SMILES
C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChI Key
STZYTFJPGGDRJD-SAKVLCOHSA-N
InChI
InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29?,30?/m1/s1
Names and Synonyms
- Retapamulin Common Name
- Acetic acid, 2-[[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester Synonym
- Acetic acid, [[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester Synonym
- Retapamulin Synonym
- SB 275833 Synonym
- Mutilin 14-(exo-8-methyl-8-azabicyclo[3.2.1]oct-3-ylsulfanyl)acetate Synonym
- Altabax Synonym
- Altargo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 517.78 g/mol | CAS Common Chemistry |
| 517.7760000000004 g/mol | RDKit | |
| 517.776 g/mol | RDKit | |
| 517.769 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC(C=C)(C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3)CSC4CC5N(C)C(CC5)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29?,30?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STZYTFJPGGDRJD-SAKVLCOHSA-N | CAS Common Chemistry |
| Name | Retapamulin | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 5.251300000000007 | RDKit |
| 5.2513 | RDKit | |
| Molar Refractivity | 144.6937999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 517.322579984 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 = 517.78 g/mol. Edit any field — others recompute live.
