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(1Z,3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-10-[(2,6-Dideoxy-3-C-Methyl-3-O-Methyl-Α-L-Ribo-Hexopyranosyl)Oxy]-6-Ethyl-4,5-Dihydroxy-3,5,9,11,13,15-Hexamethyl-12-[[3,4,6-Trideoxy-3-(Dimethylamino)-Β-D-Xylo-Hexopyranosyl]Oxy]-7,16-Dioxa-2-Azabicyclo[11.2.1]Hexadec-1-En-8-One
CAS: 99290-97-8 | C37H66N2O12
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
99290-97-8
Molecular Formula:
C37H66N2O12
Molecular Mass:
730.94 g/mol
Names and Synonyms:
(1Z,3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-10-[(2,6-Dideoxy-3-C-Methyl-3-O-Methyl-Α-L-Ribo-Hexopyranosyl)Oxy]-6-Ethyl-4,5-Dihydroxy-3,5,9,11,13,15-Hexamethyl-12-[[3,4,6-Trideoxy-3-(Dimethylamino)-Β-D-Xylo-Hexopyranosyl]Oxy]-7,16-Dioxa-2-Azabicyclo[11.2.1]Hexadec-1-En-8-One
7,16-Dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one, 10-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-6-ethyl-4,5-dihydroxy-3,5,9,11,13,15-hexamethyl-12-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (1Z,3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-
7,16-Dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one, 10-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-6-ethyl-4,5-dihydroxy-3,5,9,11,13,15-hexamethyl-12-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, [3R-(3R*,4R*,5S*,6R*,9R*,10S*,11S*,12R*,13R*,15R*)]-
(1Z,3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-10-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-6-ethyl-4,5-dihydroxy-3,5,9,11,13,15-hexamethyl-12-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one
Identifiers:
SMILES:
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N/[C@H](C)[C@@H](O)[C@]1(C)O)O2
InChI:
InChI=1S/C37H66N2O12/c1-14-25-37(10,44)29(41)22(6)38-32-18(2)16-36(9,51-32)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-35(8,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/b38-32-/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,34+,35-,36-,37-/m1/s1
Key Properties
Melting Point
129-130 °C
CAS Common Chemistry
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 | 730.94 g/mol | CAS Common Chemistry |
| 730.9370000000001 g/mol | RDKit | |
| 730.461575552 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)C(O)(C)C(O)C(N=C2OC(C)(CC2C)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(OC4OC(C)C(O)C(OC)(C)C4)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H66N2O12/c1-14-25-37(10,44)29(41)22(6)38-32-18(2)16-36(9,51-32)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-35(8,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/b38-32-/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,34+,35-,36-,37-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPENQAXMHXRNMD-ULJZSMOKSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | (1Z,3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-10-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-6-ethyl-4,5-dihydroxy-3,5,9,11,13,15-hexamethyl-12-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 178.2 Ų | RDKit |
| LogP | 2.4053000000000053 | RDKit |
| Molar Refractivity | 187.85019999999943 | RDKit |
