| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 23:54:04 UTC |
|---|
| Updated at | 2022-09-08 23:54:04 UTC |
|---|
| NP-MRD ID | NP0275978 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1s,4s,5r,8r,10s,13r,14r,16s,17s,18r)-16-bromo-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one |
|---|
| Description | 3Beta,13beta-Dihydroxy-12alpha-bromo-5alpha-oleanane-28-oic acid 28,13-lactone, also known as 3β,13β-dihydroxy-12α-bromo-5α-oleanane-28-Oate 28,13-lactone, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,4s,5r,8r,10s,13r,14r,16s,17s,18r)-16-bromo-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one is found in Nernstia mexicana. Based on a literature review very few articles have been published on 3beta,13beta-Dihydroxy-12alpha-bromo-5alpha-oleanane-28-oic acid 28,13-lactone. |
|---|
| Structure | CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](Br)C[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]41C InChI=1S/C30H47BrO3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)22(32)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)34-23(29)33/h18-22,32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,26-,27+,28-,29-,30+/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| 3b,13b-Dihydroxy-12a-bromo-5a-oleanane-28-Oate 28,13-lactone | Generator | | 3b,13b-Dihydroxy-12a-bromo-5a-oleanane-28-Oic acid 28,13-lactone | Generator | | 3beta,13beta-Dihydroxy-12alpha-bromo-5alpha-oleanane-28-Oate 28,13-lactone | Generator | | 3Β,13β-dihydroxy-12α-bromo-5α-oleanane-28-Oate 28,13-lactone | Generator | | 3Β,13β-dihydroxy-12α-bromo-5α-oleanane-28-Oic acid 28,13-lactone | Generator |
|
|---|
| Chemical Formula | C30H47BrO3 |
|---|
| Average Mass | 535.6070 Da |
|---|
| Monoisotopic Mass | 534.27086 Da |
|---|
| IUPAC Name | (1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-bromo-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-23-one |
|---|
| Traditional Name | (1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-bromo-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-23-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](Br)C[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]41C |
|---|
| InChI Identifier | InChI=1S/C30H47BrO3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)22(32)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)34-23(29)33/h18-22,32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,26-,27+,28-,29-,30+/m0/s1 |
|---|
| InChI Key | AKRMZTJSFJYCJR-NVTHVPAHSA-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 triterpenoids. These are terpene molecules containing six isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Triterpenoids |
|---|
| Direct Parent | Triterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Triterpenoid
- Caprolactone
- Oxepane
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alkyl bromide
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Alkyl halide
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic 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 | |
|---|