Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 06:20:38 UTC |
---|
Updated at | 2022-09-07 06:20:38 UTC |
---|
NP-MRD ID | NP0245308 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 7,7,12-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-16-carboxylic acid |
---|
Description | 7,7,12-Trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-16-carboxylic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 7,7,12-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-16-carboxylic acid is found in Nandina domestica. 7,7,12-Trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-16-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C(O)=O)CCC(=O)C4(C)C InChI=1S/C31H48O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(7)24-11-10-23-27(5,6)25(32)13-15-29(23)18-30(24,29)16-17-31(22,28)26(33)34/h19,21-24H,3,8-18H2,1-2,4-7H3,(H,33,34) |
---|
Synonyms | Value | Source |
---|
7,7,12-Trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecane-16-carboxylate | Generator | 7,7,12-Trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-16-carboxylate | Generator |
|
---|
Chemical Formula | C31H48O3 |
---|
Average Mass | 468.7220 Da |
---|
Monoisotopic Mass | 468.36035 Da |
---|
IUPAC Name | 7,7,12-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-16-carboxylic acid |
---|
Traditional Name | 7,7,12-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-16-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C(O)=O)CCC(=O)C4(C)C |
---|
InChI Identifier | InChI=1S/C31H48O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(7)24-11-10-23-27(5,6)25(32)13-15-29(23)18-30(24,29)16-17-31(22,28)26(33)34/h19,21-24H,3,8-18H2,1-2,4-7H3,(H,33,34) |
---|
InChI Key | USSDQXGQYYMDBU-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 cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Cycloartanols and derivatives |
---|
Direct Parent | Cycloartanols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- 18-hydroxysteroid
- 18-oxosteroid
- 3-oxosteroid
- Hydroxysteroid
- 17-oxosteroid
- Oxosteroid
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
---|