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3-Formylrifamycin
CAS: 13292-22-3 | C38H47NO13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13292-22-3
Molecular Formula:
C38H47NO13
Molecular Mass:
725.79 g/mol
Names and Synonyms:
3-Formylrifamycin
Rifamycin, 3-formyl-
2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-8-carboxaldehyde, 1,2-dihydro-5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-, 21-acetate
2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.
3-Formylrifamycin
3-Formylrifamycin SV
3-Formylrifampicin SV
Rifaldehyde
NCI 145-635
Rifamycin AF
Identifiers:
SMILES:
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)N=C(O)/C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChI:
InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
Key Properties
Melting Point
180-185 °C (decomp)
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 | 725.79 g/mol | CAS Common Chemistry |
| 725.7880000000004 g/mol | RDKit | |
| 725.304740564 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(O)=C2C3=C(O)C1NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C(C)C(OC)C=COC4(OC(=C2C4=O)C(=C3O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBNQHOMJRFAQBN-UPZFVJMDSA-N | CAS Common Chemistry |
| Melting Point | 180-185 °C (decomp) | CAS Common Chemistry |
| Name | 3-Formylrifamycin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 221.86999999999995 Ų | RDKit |
| LogP | 5.216120000000005 | RDKit |
| Molar Refractivity | 190.29679999999956 | RDKit |
