| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-02 14:11:19 UTC |
|---|
| Updated at | 2022-09-02 14:11:19 UTC |
|---|
| NP-MRD ID | NP0156909 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-3,4,5,6,7,8,10b,11,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid |
|---|
| Description | 3-[1,4A,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoic acid belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. 3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-3,4,5,6,7,8,10b,11,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid is found in Euphorbia chamaesyce and Vahlia capensis. 3-[1,4A,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoic acid is a weakly acidic compound (based on its pKa). |
|---|
| Structure | CC(=C)C1CCC2(C)C(CCC3C4=CC(C)(C)CCC4(C)CCC23C)C1(C)CCC(O)=O InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h19,21-22,24H,1,9-18H2,2-8H3,(H,31,32) |
|---|
| Synonyms | | Value | Source |
|---|
| 3-[1,4a,4b,6a,9,9-Hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoate | Generator |
|
|---|
| Chemical Formula | C30H48O2 |
|---|
| Average Mass | 440.7120 Da |
|---|
| Monoisotopic Mass | 440.36543 Da |
|---|
| IUPAC Name | 3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoic acid |
|---|
| Traditional Name | 3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-3,4,5,6,7,8,10b,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(=C)C1CCC2(C)C(CCC3C4=CC(C)(C)CCC4(C)CCC23C)C1(C)CCC(O)=O |
|---|
| InChI Identifier | InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h19,21-22,24H,1,9-18H2,2-8H3,(H,31,32) |
|---|
| InChI Key | JWLBCLQJRRIXIW-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Steroid acids |
|---|
| Direct Parent | Steroid acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Steroid acid
- Sesquiterpenoid
- Carbocyclic fatty acid
- Fatty acyl
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic 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 | |
|---|