(6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione

C27H40O7 — CID 18638142

IUPAC(6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione
SMILESCCOC1(CC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@](C)(O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C27H40O7/c1-6-27(32-7-2)33-15-21(30)26(34-27)11-9-18-17-13-25(5,31)20-12-16(28)8-10-23(20,3)22(17)19(29)14-24(18,26)4/h12,17-19,22,29,31H,6-11,13-15H2,1-5H3/t17-,18-,19-,22+,23-,24-,25-,26-,27?/m0/s1
InChIKeyOAZWCUFWUGKMTB-NLOWQOBCSA-N
MW476.61 g/mol
LogP3.31
Rot. Bonds3

About (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione

(6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione (PubChem CID 18638142) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione.

Molecular Properties

Compound Name(6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione
PubChem CID18638142
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name(6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione
SMILESCCOC1(CC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@](C)(O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C27H40O7/c1-6-27(32-7-2)33-15-21(30)26(34-27)11-9-18-17-13-25(5,31)20-12-16(28)8-10-23(20,3)22(17)19(29)14-24(18,26)4/h12,17-19,22,29,31H,6-11,13-15H2,1-5H3/t17-,18-,19-,22+,23-,24-,25-,26-,27?/m0/s1
InChIKeyOAZWCUFWUGKMTB-NLOWQOBCSA-N
XLogP3.31
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione with MolForge

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Related Compounds

(2R,4S,8'S,9'S,10'R,11'S,13'S,14'S)-2-ethoxy-11'-hydroxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',5-dione
CID 169433530
(4R)-2-ethoxy-11'-hydroxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 19576493
(4R,8'S,9'S,10'R,11'S,13'S,14'S)-11'-hydroxy-2-methoxy-10',13'-dimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 22805282
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822
(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 134920208
(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxyacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139337731
[(6R,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
[2-[(6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568418
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione?
The IUPAC name of (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione (CID 18638142) is (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione.
What is the SMILES notation for (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione?
The canonical SMILES for (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione is CCOC1(CC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@](C)(O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1.
What is the InChIKey of (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione?
The InChIKey is OAZWCUFWUGKMTB-NLOWQOBCSA-N. The full InChI is InChI=1S/C27H40O7/c1-6-27(32-7-2)33-15-21(30)26(34-27)11-9-18-17-13-25(5,31)20-12-16(28)8-10-23(20,3)22(17)19(29)14-24(18,26)4/h12,17-19,22,29,31H,6-11,13-15H2,1-5H3/t17-,18-,19-,22+,23-,24-,25-,26-,27?/m0/s1.
What are the key properties of (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione?
(6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione has a molecular weight of 476.61 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10R,11S,13S,14S,17R)-2'-ethoxy-2'-ethyl-6,11-dihydroxy-6,10,13-trimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,4'-1,3-dioxane]-3,5'-dione is sourced from PubChem (CID 18638142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).