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Molecule
Latanoprostene Bunod
CAS: 860005-21-6 · C27H41NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 860005-21-6
- Molecular Formula
- C27H41NO8
- Molecular Mass
- 507.62 g/mol
Identifiers
CAS Registry Number
860005-21-6
SMILES
O=C(CCC/C=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChI Key
LOVMMUBRQUFEAH-UIEAZXIASA-N
InChI
InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1
Names and Synonyms
- Latanoprostene Bunod Common Name
- 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, 4-(nitrooxy)butyl ester, (5Z)- Synonym
- Latanoprostene bunod Synonym
- NCX 116 Synonym
- Vyzulta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.62 g/mol | CAS Common Chemistry |
| 507.6240000000003 g/mol | RDKit | |
| 507.624 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCON(=O)=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LOVMMUBRQUFEAH-UIEAZXIASA-N | CAS Common Chemistry |
| Name | Latanoprostene bunod | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 139.36 Ų | RDKit |
| 134.52 Ų | chempirical lib | |
| LogP | 3.7665000000000024 | RDKit |
| 3.7665 | RDKit | |
| Molar Refractivity | 134.3618 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 507.2832172719999 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 |
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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 = 507.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H41NO8.
