| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-05 17:26:53 UTC |
|---|
| Updated at | 2022-09-05 17:26:53 UTC |
|---|
| NP-MRD ID | NP0217182 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | [3,4,5-tris(acetyloxy)-6-{[1-(5-ethyl-6-methylhept-3-en-2-yl)-9a,11a-dimethyl-4-oxo-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxan-2-yl]methyl hexadecanoate |
|---|
| Description | [3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[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-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[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). |
|---|
| Structure | CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4C(=O)C=C3C2)C(C)C=CC(CC)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C57H92O11/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-50(62)63-36-49-52(64-39(6)58)53(65-40(7)59)54(66-41(8)60)55(68-49)67-44-30-32-56(9)43(34-44)35-48(61)51-46-29-28-45(57(46,10)33-31-47(51)56)38(5)26-27-42(12-2)37(3)4/h26-27,35,37-38,42,44-47,49,51-55H,11-25,28-34,36H2,1-10H3 |
|---|
| Synonyms | | Value | Source |
|---|
| [3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[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-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoic acid | Generator |
|
|---|
| Chemical Formula | C57H92O11 |
|---|
| Average Mass | 953.3520 Da |
|---|
| Monoisotopic Mass | 952.66396 Da |
|---|
| IUPAC Name | [3,4,5-tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate |
|---|
| Traditional Name | [3,4,5-tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4C(=O)C=C3C2)C(C)C=CC(CC)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
|---|
| InChI Identifier | InChI=1S/C57H92O11/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-50(62)63-36-49-52(64-39(6)58)53(65-40(7)59)54(66-41(8)60)55(68-49)67-44-30-32-56(9)43(34-44)35-48(61)51-46-29-28-45(57(46,10)33-31-47(51)56)38(5)26-27-42(12-2)37(3)4/h26-27,35,37-38,42,44-47,49,51-55H,11-25,28-34,36H2,1-10H3 |
|---|
| InChI Key | BOOPDUBIBNLJCV-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Stigmastanes and derivatives |
|---|
| Direct Parent | Stigmastanes and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - C24-propyl-sterol-skeleton
- Stigmastane-skeleton
- Triterpenoid
- Steroidal glycoside
- Oxosteroid
- Saccharolipid
- 7-oxosteroid
- Delta-5-steroid
- Tetracarboxylic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Cyclohexenone
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Ketone
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|