| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 17:35:58 UTC |
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| Updated at | 2022-09-08 17:35:59 UTC |
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| NP-MRD ID | NP0271341 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [3,4,5-tris(acetyloxy)-6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxan-2-yl]methyl hexadecanoate |
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| Description | [3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. [3,4,5-tris(acetyloxy)-6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxan-2-yl]methyl hexadecanoate is found in Mentha longifolia. [3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C57H96O10/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-51(61)62-37-50-52(63-40(6)58)53(64-41(7)59)54(65-42(8)60)55(67-50)66-45-32-34-56(9)44(36-45)28-29-46-48-31-30-47(57(48,10)35-33-49(46)56)39(5)26-27-43(12-2)38(3)4/h28,38-39,43,45-50,52-55H,11-27,29-37H2,1-10H3 |
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| Synonyms | | Value | Source |
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| [3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoic acid | Generator | | [3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoic acid | Generator |
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| Chemical Formula | C57H96O10 |
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| Average Mass | 941.3850 Da |
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| Monoisotopic Mass | 940.70035 Da |
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| IUPAC Name | [3,4,5-tris(acetyloxy)-6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate |
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| Traditional Name | [3,4,5-tris(acetyloxy)-6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
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| InChI Identifier | InChI=1S/C57H96O10/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-51(61)62-37-50-52(63-40(6)58)53(64-41(7)59)54(65-42(8)60)55(67-50)66-45-32-34-56(9)44(36-45)28-29-46-48-31-30-47(57(48,10)35-33-49(46)56)39(5)26-27-43(12-2)38(3)4/h28,38-39,43,45-50,52-55H,11-27,29-37H2,1-10H3 |
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| InChI Key | JBZURISFBWQCNL-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Stigmastanes and derivatives |
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| Direct Parent | Stigmastanes and derivatives |
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| Alternative Parents | |
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| Substituents | - C24-propyl-sterol-skeleton
- Triterpenoid
- Stigmastane-skeleton
- Steroidal glycoside
- Saccharolipid
- Delta-5-steroid
- Tetracarboxylic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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