| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:28:36 UTC |
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| Updated at | 2022-09-12 14:28:36 UTC |
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| NP-MRD ID | NP0329769 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2,2-dichloro-4,7,12,16,18-pentamethyl-4h,7h,12h,12ah,14ah,15h,18h,18ah,18bh-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione |
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| Description | 2,2-Dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione 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. 2,2-dichloro-4,7,12,16,18-pentamethyl-4h,7h,12h,12ah,14ah,15h,18h,18ah,18bh-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione is found in Sorangium cellulosum. 2,2-Dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1C=C(C)CC2C=CC3C(C12)C(=O)C(Cl)(Cl)C(=O)C(C)C(=O)OC(C)\C=C\C=CC3C InChI=1S/C26H32Cl2O4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)32-25(31)18(5)23(29)26(27,28)24(30)22(20)21/h6-12,15-22H,13H2,1-5H3/b8-6?,9-7+ |
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| Synonyms | Not Available |
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| Chemical Formula | C26H32Cl2O4 |
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| Average Mass | 479.4400 Da |
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| Monoisotopic Mass | 478.16776 Da |
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| IUPAC Name | 2,2-dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione |
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| Traditional Name | 2,2-dichloro-4,7,12,16,18-pentamethyl-4H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1C=C(C)CC2C=CC3C(C12)C(=O)C(Cl)(Cl)C(=O)C(C)C(=O)OC(C)\C=C\C=CC3C |
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| InChI Identifier | InChI=1S/C26H32Cl2O4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)32-25(31)18(5)23(29)26(27,28)24(30)22(20)21/h6-12,15-22H,13H2,1-5H3/b8-6?,9-7+ |
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| InChI Key | RQYZFUUTQJMTMJ-WIXHIXFDSA-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 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
- 1,3-dicarbonyl compound
- Alpha-haloketone
- Alpha-chloroketone
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- 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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