Back to Search
Molecule
(1Ar,5S,8S,10R,22Ar)-5-(1,1-Dimethylethyl)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-Tetradecahydro-14-Methoxy-3,6-Dioxo-8H-7,10-Methanocyclopropa[18,19][1,10,3,6]Dioxadiazacyclononadecino[11,12-B]Quinoxaline-8-Carboxylic Acid
CAS: 1206524-85-7 · C29H38N4O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1206524-85-7
- Molecular Formula
- C29H38N4O7
- Molecular Mass
- 554.64 g/mol
Identifiers
CAS Registry Number
1206524-85-7
SMILES
COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)N=C(O)O[C@@H]1C[C@H]1CCCCC3
InChI Key
IVROMYPOGKZNLP-FDOFPDFBSA-N
InChI
InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1
Names and Synonyms
- (1Ar,5S,8S,10R,22Ar)-5-(1,1-Dimethylethyl)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-Tetradecahydro-14-Methoxy-3,6-Dioxo-8H-7,10-Methanocyclopropa[18,19][1,10,3,6]Dioxadiazacyclononadecino[11,12-B]Quinoxaline-8-Carboxylic Acid Synonym
- 8H-7,10-Methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid, 5-(1,1-dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-, (1aR,5S,8S,10R,22aR)- Synonym
- (1aR,5S,8S,10R,22aR)-5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.64 g/mol | CAS Common Chemistry |
| 554.6440000000001 g/mol | RDKit | |
| 554.644 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC2CCCCCC=3N=C4C=CC(OC)=CC4=NC3OC5CN(C(=O)C(N1)C(C)(C)C)C(C(=O)O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IVROMYPOGKZNLP-FDOFPDFBSA-N | CAS Common Chemistry |
| Name | (1aR,5S,8S,10R,22aR)-5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 143.67 Ų | RDKit |
| 142.38 Ų | chempirical lib | |
| LogP | 3.9216000000000024 | RDKit |
| 3.9216 | RDKit | |
| 4.29 | chempirical lib | |
| Molar Refractivity | 146.71859999999987 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6207 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 554.274049556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 554.64 g/mol. Edit any field — others recompute live.
