[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate

C26H36O7 — CID 57095900

IUPAC[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C5(C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(C)(C)O5
InChIInChI=1S/C26H36O7/c1-14(27)31-12-20(29)18-9-8-17-16-7-6-15-10-21(30)26(32-23(2,3)33-26)13-25(15,5)22(16)19(28)11-24(17,18)4/h10,16-19,22,28H,6-9,11-13H2,1-5H3/t16-,17-,18-,19-,22+,24-,25-/m0/s1
InChIKeyDTKCERHKXHTKRI-MQSXDGMVSA-N
MW460.57 g/mol
LogP3.33
Rot. Bonds3

About [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate

[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate (PubChem CID 57095900) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
PubChem CID57095900
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C5(C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(C)(C)O5
InChIInChI=1S/C26H36O7/c1-14(27)31-12-20(29)18-9-8-17-16-7-6-15-10-21(30)26(32-23(2,3)33-26)13-25(15,5)22(16)19(28)11-24(17,18)4/h10,16-19,22,28H,6-9,11-13H2,1-5H3/t16-,17-,18-,19-,22+,24-,25-/m0/s1
InChIKeyDTKCERHKXHTKRI-MQSXDGMVSA-N
XLogP3.33
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
sodium 4-[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoate
CID 53463926
[2-[(1S,2R,13S,14S,17S,18S,20S)-20-hydroxy-2,18-dimethyl-8-oxo-5-propyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] acetate
CID 67721871
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(2-oxoethoxy)acetate
CID 144698507
1-[(8S,10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
CID 145221616
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
CID 56617287
3-[3-[(8R,9R,10R,11R,13S,14R,17R)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoyl]oxypropanoic acid
CID 129447938
[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5,6-dinitrooxyhexanoate
CID 143936629

Frequently Asked Questions

What is the IUPAC name of [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate (CID 57095900) is [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C5(C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(C)(C)O5.
What is the InChIKey of [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
The InChIKey is DTKCERHKXHTKRI-MQSXDGMVSA-N. The full InChI is InChI=1S/C26H36O7/c1-14(27)31-12-20(29)18-9-8-17-16-7-6-15-10-21(30)26(32-23(2,3)33-26)13-25(15,5)22(16)19(28)11-24(17,18)4/h10,16-19,22,28H,6-9,11-13H2,1-5H3/t16-,17-,18-,19-,22+,24-,25-/m0/s1.
What are the key properties of [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate has a molecular weight of 460.57 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 57095900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).