Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 00:07:13 UTC |
---|
Updated at | 2022-09-04 00:07:13 UTC |
---|
NP-MRD ID | NP0184878 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1-[(2r)-6-methylheptan-2-yl]-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate |
---|
Description | 2Alpha,3beta,5alpha,6beta,9alpha,19-Hexahydroxy-11alpha-acetoxy-5beta-cholest-7-ene, also known as 2α,3β,5α,6β,9α,19-hexahydroxy-11α-acetoxy-5β-cholest-7-ene, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. (1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1-[(2r)-6-methylheptan-2-yl]-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate is found in Dysidea etheria. Based on a literature review very few articles have been published on 2alpha,3beta,5alpha,6beta,9alpha,19-Hexahydroxy-11alpha-acetoxy-5beta-cholest-7-ene. |
---|
Structure | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(CO)[C@@]3(O)[C@@H](C[C@]12C)OC(C)=O InChI=1S/C29H48O8/c1-16(2)7-6-8-17(3)19-9-10-20-21-11-24(34)28(35)13-23(33)22(32)12-27(28,15-30)29(21,36)25(37-18(4)31)14-26(19,20)5/h11,16-17,19-20,22-25,30,32-36H,6-10,12-15H2,1-5H3/t17-,19-,20+,22-,23-,24-,25-,26-,27-,28+,29+/m1/s1 |
---|
Synonyms | Value | Source |
---|
2a,3b,5a,6b,9a,19-Hexahydroxy-11a-acetoxy-5b-cholest-7-ene | Generator | 2Α,3β,5α,6β,9α,19-hexahydroxy-11α-acetoxy-5β-cholest-7-ene | Generator |
|
---|
Chemical Formula | C29H48O8 |
---|
Average Mass | 524.6950 Da |
---|
Monoisotopic Mass | 524.33492 Da |
---|
IUPAC Name | (1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-17-yl acetate |
---|
Traditional Name | (1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-17-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(CO)[C@@]3(O)[C@@H](C[C@]12C)OC(C)=O |
---|
InChI Identifier | InChI=1S/C29H48O8/c1-16(2)7-6-8-17(3)19-9-10-20-21-11-24(34)28(35)13-23(33)22(32)12-27(28,15-30)29(21,36)25(37-18(4)31)14-26(19,20)5/h11,16-17,19-20,22-25,30,32-36H,6-10,12-15H2,1-5H3/t17-,19-,20+,22-,23-,24-,25-,26-,27-,28+,29+/m1/s1 |
---|
InChI Key | GQNRRTQQZCHNLE-LKIVACAWSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Cholestane steroids |
---|
Direct Parent | Cholesterols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cholesterol
- Cholesterol-skeleton
- Steroid ester
- 19-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- 2-hydroxysteroid
- Hydroxysteroid
- 5-hydroxysteroid
- 6-hydroxysteroid
- Delta-7-steroid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen 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 | |
---|