| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:20:40 UTC |
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| Updated at | 2022-09-12 09:20:40 UTC |
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| NP-MRD ID | NP0327098 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r,3ar,5ar,5br,7as,11as,11br,13as,13br)-3-isopropyl-3a,5a,7a,11b,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,10h,11h,11ah,12h,13h,13bh-cyclopenta[a]chrysene-8-carboxylic acid |
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| Description | (1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-17-ene-18-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,3ar,5ar,5br,7as,11as,11br,13as,13br)-3-isopropyl-3a,5a,7a,11b,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,10h,11h,11ah,12h,13h,13bh-cyclopenta[a]chrysene-8-carboxylic acid is found in Adiantum pedatum. Based on a literature review very few articles have been published on (1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-17-ene-18-carboxylic acid. |
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| Structure | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@@]4(C)[C@@H](CCC=C4C(O)=O)[C@]3(C)CC[C@@]21C InChI=1S/C30H48O2/c1-19(2)20-11-12-23-27(20,4)15-17-30(7)24-13-14-26(3)21(25(31)32)9-8-10-22(26)28(24,5)16-18-29(23,30)6/h9,19-20,22-24H,8,10-18H2,1-7H3,(H,31,32)/t20-,22-,23-,24-,26-,27-,28+,29+,30-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-Pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-17-ene-18-carboxylate | Generator |
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| Chemical Formula | C30H48O2 |
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| Average Mass | 440.7120 Da |
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| Monoisotopic Mass | 440.36543 Da |
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| IUPAC Name | (1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-17-ene-18-carboxylic acid |
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| Traditional Name | (1R,2R,5R,6R,9R,10S,13R,14S,19S)-6-isopropyl-2,5,10,13,19-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-17-ene-18-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@@]4(C)[C@@H](CCC=C4C(O)=O)[C@]3(C)CC[C@@]21C |
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| InChI Identifier | InChI=1S/C30H48O2/c1-19(2)20-11-12-23-27(20,4)15-17-30(7)24-13-14-26(3)21(25(31)32)9-8-10-22(26)28(24,5)16-18-29(23,30)6/h9,19-20,22-24H,8,10-18H2,1-7H3,(H,31,32)/t20-,22-,23-,24-,26-,27-,28+,29+,30-/m1/s1 |
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| InChI Key | BCOYSKCANMKRJB-PBNFTRGNSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Steroid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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