Consensus flow list

(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide

fo-96e2933653132935

Identity

Type
NeutralMolecule
CAS
25092-32-4
EC
607-542-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for (9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QMZVJUWCRCSUBK-IMVJAPFGSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3, InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C
IUPAC name chemrof:IUPAC_name [2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate, [2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate, acetic acid [2-keto-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester, acetic acid [2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester
Molecular formula chemrof:molecular_formula C26H32O7
Molecular mass chemrof:molecular_mass 456.535
Monoisotopic mass chemrof:monoisotopic_mass 456.214803
SMILES string chemrof:smiles_string CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C34OC4CC12C

Known URLs

4

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25092-32-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.109.244 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID401112486 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/156620227 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
b469f139-8440-4ca5-bb36-b70fe4024c06 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
669fb782-ca97-4640-8e22-c95d66ec72b5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
61a88605-8903-422d-888e-06cdc709f8ef Environmental → Air → Indoor EF 3.1 kg 2
d81a3e7d-9169-4fec-bb26-eb0a4c5bb039 Environmental → Air → Long-term EF 3.1 kg 0
867834c4-f21e-4414-b92b-ef97b36ee411 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0ec638cd-bc95-472c-b0e6-0033d9e67a9d Environmental → Air → Unknown EF 3.1 kg 2
2809c684-a289-4b75-b3db-27e243b2989c Environmental → Ground → Agricultural EF 3.1 kg 2
108cafe2-8173-4139-bb2a-68095153860f Environmental → Ground → Non-agricultural EF 3.1 kg 2
cac0c6ca-832b-40b9-87ac-2f3e924d60b8 Environmental → Ground → Unknown EF 3.1 kg 2
2b44b4e1-ed15-40cd-b8af-99b3295e229b Environmental → Water → Long-term EF 3.1 kg 0
e0d184f5-75e1-4554-b1f7-8a0e4a435785 Environmental → Water → Ocean EF 3.1 kg 2
a93d5a71-707f-483b-af75-c51f36b3a199 Environmental → Water → Surface water EF 3.1 kg 2
36909b44-97ae-497a-b2a0-57b7cf336e42 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "(9β,11β,16α)-21-(Acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione",
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      "@value": "Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-",
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        "[2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate",
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  "parent_intervention_id": null,
  "@type": [
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}

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