| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-03-17 20:31:22 UTC |
|---|
| Updated at | 2022-03-17 20:31:22 UTC |
|---|
| NP-MRD ID | NP0046899 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 25-Hydroxy-24-methoxycycloartanol |
|---|
| Description | 25-Hydroxy-24-methoxycycloartanol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 25-Hydroxy-24-methoxycycloartanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(OC)C(C)O)CC[C@H](O)C3(C)C InChI=1S/C30H52O3/c1-19(8-9-22(33-7)20(2)31)21-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)5/h19-25,31-32H,8-18H2,1-7H3/t19-,20?,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C30H52O3 |
|---|
| Average Mass | 460.7321 Da |
|---|
| Monoisotopic Mass | 460.39165 Da |
|---|
| IUPAC Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol |
|---|
| Traditional Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(OC)C(C)O)CC[C@H](O)C3(C)C |
|---|
| InChI Identifier | InChI=1S/C30H52O3/c1-19(8-9-22(33-7)20(2)31)21-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)5/h19-25,31-32H,8-18H2,1-7H3/t19-,20?,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1 |
|---|
| InChI Key | KCKYABDSAUPMLI-XUDURKDJSA-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
- Triterpenoid
- Cycloartane-skeleton
- 25-hydroxysteroid
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- Fatty alcohol
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Ether
- Dialkyl ether
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- 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 | |
|---|