(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C25H32O6 — CID 71189716

IUPAC(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCOC(O)C(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21
InChIInChI=1S/C25H32O6/c1-23-8-4-15(26)12-14(23)13-16(21(28)22(29)30-3)20-17(23)5-9-24(2)18(20)6-10-25(24)11-7-19(27)31-25/h5,12,16,18,20,22,29H,4,6-11,13H2,1-3H3/t16-,18+,20-,22?,23+,24+,25-/m1/s1
InChIKeyDTXPUJYDAUDKPG-KRFPPJTRSA-N
MW428.53 g/mol
LogP3.27
Rot. Bonds3

About (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 71189716) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID71189716
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCOC(O)C(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21
InChIInChI=1S/C25H32O6/c1-23-8-4-15(26)12-14(23)13-16(21(28)22(29)30-3)20-17(23)5-9-24(2)18(20)6-10-25(24)11-7-19(27)31-25/h5,12,16,18,20,22,29H,4,6-11,13H2,1-3H3/t16-,18+,20-,22?,23+,24+,25-/m1/s1
InChIKeyDTXPUJYDAUDKPG-KRFPPJTRSA-N
XLogP3.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
methane;methyl (7R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 161131251
(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 23257018
[(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide
CID 161394760
(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143419638
deuterium monohydride;(7R,10R,13S)-7,10,11,13-tetramethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;(7R,10S,13S)-7,10,13-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 159234244
CID 72659093
CID 72659093
S-[(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90923031
3-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylic acid;(7R,10S,13S,17R)-10,13-dimethyl-7-(5-methylfuran-2-yl)spiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;hydrogen peroxide;methane;methyl (7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate;methyl (1R,2S,9R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;O-(trichloromethoxy)hydroxylamine
CID 161149696

Frequently Asked Questions

What is the IUPAC name of (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 71189716) is (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is COC(O)C(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21.
What is the InChIKey of (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is DTXPUJYDAUDKPG-KRFPPJTRSA-N. The full InChI is InChI=1S/C25H32O6/c1-23-8-4-15(26)12-14(23)13-16(21(28)22(29)30-3)20-17(23)5-9-24(2)18(20)6-10-25(24)11-7-19(27)31-25/h5,12,16,18,20,22,29H,4,6-11,13H2,1-3H3/t16-,18+,20-,22?,23+,24+,25-/m1/s1.
What are the key properties of (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 428.53 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 71189716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).