Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 06:03:05 UTC |
---|
Updated at | 2022-09-06 06:03:05 UTC |
---|
NP-MRD ID | NP0226879 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (6as,6br,8as,11r,12ar,12bs,14ar)-2,3-dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-6,6a,7,8,9,10,12,12a,13,14-decahydropicene-4-carboxylic acid |
---|
Description | (6AS,6bR,8aS,11R,12aR,12bS,14aR)-2,3-dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydropicene-4-carboxylic acid belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on (6aS,6bR,8aS,11R,12aR,12bS,14aR)-2,3-dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydropicene-4-carboxylic acid. |
---|
Structure | COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)C5=C(C=C(O)C(O)=C5C(O)=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 InChI=1S/C30H40O7/c1-26-7-8-27(2,25(36)37-6)15-20(26)30(5)12-10-28(3)16-13-18(32)23(33)22(24(34)35)21(16)17(31)14-19(28)29(30,4)11-9-26/h13,19-20,32-33H,7-12,14-15H2,1-6H3,(H,34,35)/t19-,20-,26-,27-,28+,29-,30+/m1/s1 |
---|
Synonyms | Value | Source |
---|
(6AS,6BR,8as,11R,12ar,12BS,14ar)-2,3-dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydropicene-4-carboxylate | Generator |
|
---|
Chemical Formula | C30H40O7 |
---|
Average Mass | 512.6430 Da |
---|
Monoisotopic Mass | 512.27740 Da |
---|
IUPAC Name | (6aS,6bR,8aS,11R,12aR,12bS,14aR)-2,3-dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydropicene-4-carboxylic acid |
---|
Traditional Name | (6aS,6bR,8aS,11R,12aR,12bS,14aR)-2,3-dihydroxy-11-(methoxycarbonyl)-6b,8a,11,12b,14a-pentamethyl-5-oxo-6,6a,7,8,9,10,12,12a,13,14-decahydropicene-4-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)C5=C(C=C(O)C(O)=C5C(O)=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 |
---|
InChI Identifier | InChI=1S/C30H40O7/c1-26-7-8-27(2,25(36)37-6)15-20(26)30(5)12-10-28(3)16-13-18(32)23(33)22(24(34)35)21(16)17(31)14-19(28)29(30,4)11-9-26/h13,19-20,32-33H,7-12,14-15H2,1-6H3,(H,34,35)/t19-,20-,26-,27-,28+,29-,30+/m1/s1 |
---|
InChI Key | VOKYNRDCPSFBFZ-JQUPDJSZSA-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenanthrenes and derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenanthrenes and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Phenanthrene
- 1-naphthalenecarboxylic acid
- 1-naphthalenecarboxylic acid or derivatives
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Vinylogous acid
- Methyl ester
- Ketone
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|