| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 16:03:37 UTC |
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| Updated at | 2022-09-03 16:03:37 UTC |
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| NP-MRD ID | NP0178121 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-1-[(1s,3as,3bs,9ar,9bs,11as)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate |
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| Description | CHEBI:70043 Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on CHEBI:70043. |
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| Structure | C[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C23H32O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h9,11,13-14,18-21H,5-8,10,12H2,1-4H3/t14-,18+,19-,20+,21+,22+,23-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C23H32O3 |
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| Average Mass | 356.5060 Da |
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| Monoisotopic Mass | 356.23514 Da |
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| IUPAC Name | (1R)-1-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]ethyl acetate |
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| Traditional Name | (1R)-1-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]ethyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |
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| InChI Identifier | InChI=1S/C23H32O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h9,11,13-14,18-21H,5-8,10,12H2,1-4H3/t14-,18+,19-,20+,21+,22+,23-/m1/s1 |
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| InChI Key | PDVBJOFBNYIZJE-KZJFZMNRSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Pregnane steroids |
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| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- Steroid ester
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-1,4-steroid
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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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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