| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 03:31:35 UTC |
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| Updated at | 2022-09-07 03:31:35 UTC |
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| NP-MRD ID | NP0243053 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 18,19,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl benzoate |
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| Description | 18,19,22,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-21-yl benzoate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. 18,19,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl benzoate is found in Centaurea horrida and Monteverdia spinosa. Based on a literature review very few articles have been published on 18,19,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-21-yl benzoate. |
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| Structure | CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(=O)C4=CC=CC=C4)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(61-38(51)27-14-11-10-12-15-27)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 |
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| Synonyms | | Value | Source |
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| 18,19,22,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-21-yl benzoic acid | Generator |
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| Chemical Formula | C43H49NO18 |
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| Average Mass | 867.8540 Da |
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| Monoisotopic Mass | 867.29496 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(=O)C4=CC=CC=C4)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O |
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| InChI Identifier | InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(61-38(51)27-14-11-10-12-15-27)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 |
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| InChI Key | GUZYOIVTVCZZDW-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Alkaloids and derivatives |
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| Alternative Parents | |
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| Substituents | - Evoninate alkaloid
- Terpene lactone
- Agarofuran
- Sesquiterpenoid
- Benzoate ester
- Pyridine carboxylic acid
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Benzenoid
- Monosaccharide
- Pyridine
- Monocyclic benzene moiety
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Heteroaromatic compound
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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