| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:06:10 UTC |
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| Updated at | 2022-09-12 15:06:11 UTC |
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| NP-MRD ID | NP0330082 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-6'-[(2r)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one |
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| Description | Neomaclafungin A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-6'-[(2r)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one was first documented in 2017 (PMID: 28695580). Based on a literature review very few articles have been published on Neomaclafungin A. |
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| Structure | CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)C[C@H](OC(=O)C=C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](C[C@H](O)[C@H](C)[C@H](O)CCC=CC=C1)OC)[C@@H]2CCCO InChI=1S/C44H76O11/c1-8-33-14-11-9-10-12-16-36(47)31(5)37(48)25-34(52-7)26-38(49)32(6)43(51)29(3)17-20-42(50)53-41-27-44(22-21-28(2)40(55-44)24-30(4)46)54-39(19-18-33)35(41)15-13-23-45/h9-11,14,17,20,28-41,43,45-49,51H,8,12-13,15-16,18-19,21-27H2,1-7H3/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1 |
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| Synonyms | | Value | Source |
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| 34-Deoxy-34,36-didesmethylmaclafungin | MeSH |
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| Chemical Formula | C44H76O11 |
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| Average Mass | 781.0810 Da |
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| Monoisotopic Mass | 780.53876 Da |
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| IUPAC Name | (1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one |
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| Traditional Name | (1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)C[C@H](OC(=O)C=C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](C[C@H](O)[C@H](C)[C@H](O)CCC=CC=C1)OC)[C@@H]2CCCO |
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| InChI Identifier | InChI=1S/C44H76O11/c1-8-33-14-11-9-10-12-16-36(47)31(5)37(48)25-34(52-7)26-38(49)32(6)43(51)29(3)17-20-42(50)53-41-27-44(22-21-28(2)40(55-44)24-30(4)46)54-39(19-18-33)35(41)15-13-23-45/h9-11,14,17,20,28-41,43,45-49,51H,8,12-13,15-16,18-19,21-27H2,1-7H3/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1 |
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| InChI Key | CZYYOXFXSUDWRV-FZRHHGSDSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Macrolides and analogues |
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| Sub Class | Not Available |
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| Direct Parent | Macrolides and analogues |
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| Alternative Parents | |
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| Substituents | - Macrolide
- Ketal
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Primary alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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