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Molecule
Nosiheptide
CAS: 56377-79-8 · C51H43N13O12S6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56377-79-8
- Molecular Formula
- C51H43N13O12S6
- Molecular Mass
- 1222.39 g/mol
Identifiers
CAS Registry Number
56377-79-8
SMILES
C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=NC(C(C)O)C(O)=NC(=CC)c2nc(cs2)C(O)=NC2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(N=C(O)c4csc2n4)c2nc-3cs2)n1)C(=N)O
InChI Key
OQAOHXRUMXWDLQ-UHFFFAOYSA-N
InChI
InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)
Names and Synonyms
- Nosiheptide Synonym
- 4-Thiazolecarboxamide, N-[1-(aminocarbonyl)ethenyl]-2-[(11S,14Z,21S,23S,29S)-14-ethylidene-9,10,11,12,13,14,19,20,21,22,23,24,26,33,35,36-hexadecahydro-3,23-dihydroxy-11-[(1R)-1-hydroxyethyl]-31-methyl-9,12,19,24,33,43-hexaoxo-30,32-imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontin-2-yl]- Synonym
- Nosiheptide Synonym
- 30,32-Imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontine, nosiheptide deriv. Synonym
- N-[1-(Aminocarbonyl)ethenyl]-2-[(11S,14Z,21S,23S,29S)-14-ethylidene-9,10,11,12,13,14,19,20,21,22,23,24,26,33,35,36-hexadecahydro-3,23-dihydroxy-11-[(1R)-1-hydroxyethyl]-31-methyl-9,12,19,24,33,43-hexaoxo-30,32-imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontin-2-yl]-4-thiazolecarboxamide Synonym
- Multhiomycin Synonym
- Multiomycin Synonym
- [11S-[11R*(S*),14Z,21R*,23R*,29R*]]-N-[1-(aminocarbonyl)ethenyl]-2-[14-ethylidene-9,10,11,12,13,14,19,20,21,22,23,24,26,33,35,36-hexadecahydro-3,23-dihydroxy-11-(1-hydroxyethyl)-31-methyl-9,12,19,24,33,43-hexaoxo-30,32-imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontin-2-yl]-4-thiazolecarboxamide Synonym
- Primofax Synonym
- RP 9671 Synonym
- NSC 307240 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1222.39 g/mol | CAS Common Chemistry |
| 1222.386 g/mol | RDKit | |
| Canonical SMILES | O=C1SCC2NC(=O)C=3N=C(SC3)C(NC(=O)C=4N=C(SC4)C(=CC)NC(=O)C(NC(=O)C=5N=C(SC5)C=6C=C(O)C(=NC6C=7N=C2SC7)C8=NC(=CS8)C(=O)NC(=C)C(=O)N)C(O)C)CC(O)C(=O)OCC=9C=CC=C%10NC1=C(C%109)C | CAS Common Chemistry |
| InChI | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72) | CAS Common Chemistry |
| InChI Key | InChIKey=OQAOHXRUMXWDLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310-320 °C (decomp) | CAS Common Chemistry |
| Name | Nosiheptide | CAS Common Chemistry |
| Heavy Atom Count | 82 | RDKit |
| Hydrogen Bond Acceptors | 24 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 404.21999999999997 Ų | RDKit |
| 404.22 Ų | RDKit | |
| 410.7 Ų | chempirical lib | |
| LogP | 9.072090000000008 | RDKit |
| 9.0721 | RDKit | |
| Molar Refractivity | 314.5221000000004 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2157 | RDKit |
| Exact Mass | 1221.147839816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 1222.39 g/mol. Edit any field — others recompute live.
