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Molecule
Ledipasvir
CAS: 1256388-51-8 · C49H54F2N8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1256388-51-8
- Molecular Formula
- C49H54F2N8O6
- Molecular Mass
- 889.02 g/mol
Identifiers
CAS Registry Number
1256388-51-8
SMILES
COC(O)=N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
InChI Key
VRTWBAAJJOHBQU-KMWAZVGDSA-N
InChI
InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1
Names and Synonyms
- Ledipasvir Common Name
- Carbamic acid, N-[(1S)-1-[[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-6-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl]carbonyl]-2-methylpropyl]-, methyl ester Synonym
- GS 5885 Synonym
- Ledipasvir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 889.02 g/mol | CAS Common Chemistry |
| 889.0169999999997 g/mol | RDKit | |
| 889.017 g/mol | RDKit | |
| 890.025 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C=4C=CC=5C=6C=CC(=CC6C(F)(F)C5C4)C=7C=CC=8N=C(NC8C7)C9N(C(=O)C(NC(=O)OC)C(C)C)C%10CCC9C%10)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRTWBAAJJOHBQU-KMWAZVGDSA-N | CAS Common Chemistry |
| Name | Ledipasvir | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 181.61999999999998 Ų | RDKit |
| 181.62 Ų | RDKit | |
| 172.55 Ų | chempirical lib | |
| LogP | 9.016100000000003 | RDKit |
| 9.0161 | RDKit | |
| Molar Refractivity | 240.3949999999993 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4694 | RDKit |
| 0.49 | chempirical lib | |
| Exact Mass | 888.4134378880001 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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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 = 889.02 g/mol. Edit any field — others recompute live.
