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Molecule
R 3530
CAS: 72559-06-9 · C46H62N4O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72559-06-9
- Molecular Formula
- C46H62N4O11
- Molecular Mass
- 847.02 g/mol
Identifiers
CAS Registry Number
72559-06-9
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(N=C(O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChI Key
ATEBXHFBFRCZMA-NYGPAKPVSA-N
InChI
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
Names and Synonyms
- R 3530 Synonym
- Rifabutin Synonym
- Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2′,3′:7,8]naphth[1,2-d]imidazole-2,4′-piperidine]-5,10,26(3H,9H)-trione, 16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1′-(2-methylpropyl)-, (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)- Synonym
- Rifamycin XIV, 1′,4-didehydro-1-deoxy-1,4-dihydro-5′-(2-methylpropyl)-1-oxo- Synonym
- Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2′,3′:7,8]naphth[1,2-d]imidazole-2,4′-piperidine], rifamycin XIV deriv. Synonym
- (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-16-(Acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1′-(2-methylpropyl)spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2′,3′:7,8]naphth[1,2-d]imidazole-2,4′-piperidine]-5,10,26(3H,9H)-trione Synonym
- Antibiotic LM 427 Synonym
- LM 427 Synonym
- Rifabutin Synonym
- Rifabutine Synonym
- Mycobutin Synonym
- Ansamycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 847.02 g/mol | CAS Common Chemistry |
| 847.0190000000003 g/mol | RDKit | |
| 847.019 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C5=NC6(NC5=C(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)C(=O)C4=C(O)C3C)CCN(CC6)CC(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATEBXHFBFRCZMA-NYGPAKPVSA-N | CAS Common Chemistry |
| Name | Rifabutin | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 209.03999999999996 Ų | RDKit |
| 209.04 Ų | RDKit | |
| 208.81 Ų | chempirical lib | |
| LogP | 5.456020000000005 | RDKit |
| 5.456 | RDKit | |
| Molar Refractivity | 228.6858999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.587 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 846.4415088040003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 847.02 g/mol. Edit any field — others recompute live.
