1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron

C21H32FeO4 — CID 154714232

IUPAC1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron
SMILESCC(=O)[C@@]1(OO)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.[Fe]
InChIInChI=1S/C21H32O4.Fe/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3;/h4,15-18,23-24H,5-12H2,1-3H3;/t15-,16+,17-,18-,19-,20-,21-;/m0./s1
InChIKeyBDHNGCPKVNZBQU-AFCSUKBBSA-N
MW404.33 g/mol
LogP4.12
Rot. Bonds2

About 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron

1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron (PubChem CID 154714232) has the molecular formula C21H32FeO4 and a molecular weight of 404.33 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron.

Molecular Properties

Compound Name1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron
PubChem CID154714232
Molecular FormulaC21H32FeO4
Molecular Weight404.33 g/mol
Exact Mass404.16
IUPAC Name1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron
SMILESCC(=O)[C@@]1(OO)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.[Fe]
InChIInChI=1S/C21H32O4.Fe/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3;/h4,15-18,23-24H,5-12H2,1-3H3;/t15-,16+,17-,18-,19-,20-,21-;/m0./s1
InChIKeyBDHNGCPKVNZBQU-AFCSUKBBSA-N
XLogP4.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron with MolForge

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Related Compounds

1-[(3S,8S,10R,13S)-3-hydroxy-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129162590
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid
CID 70268624
1-[(3S,8R,9S,10R,13S,14S,17R)-17-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71456230
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10712291
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron?
The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron (CID 154714232) is 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron.
What is the SMILES notation for 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron?
The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron is CC(=O)[C@@]1(OO)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.[Fe].
What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron?
The InChIKey is BDHNGCPKVNZBQU-AFCSUKBBSA-N. The full InChI is InChI=1S/C21H32O4.Fe/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3;/h4,15-18,23-24H,5-12H2,1-3H3;/t15-,16+,17-,18-,19-,20-,21-;/m0./s1.
What are the key properties of 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron?
1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron has a molecular weight of 404.33 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;iron is sourced from PubChem (CID 154714232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).