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Retapamulin
CAS: 224452-66-8 | C30H47NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
224452-66-8
Molecular Formula:
C30H47NO4S
Molecular Mass:
517.78 g/mol
Names and Synonyms:
Retapamulin
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
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
Retapamulin
SB 275833
Mutilin 14-(exo-8-methyl-8-azabicyclo[3.2.1]oct-3-ylsulfanyl)acetate
Altabax
Altargo
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 517.78 g/mol | CAS Common Chemistry |
| 517.7760000000004 g/mol | RDKit | |
| 517.322579984 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 144.6937999999999 | RDKit |
