(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C26H42O3 — CID 134938157

IUPAC(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCCC1(CC)COC2(CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)OC1
InChIInChI=1S/C26H42O3/c1-5-25(6-2)16-28-26(29-17-25)14-13-23(3)18(15-26)7-8-19-20-9-10-22(27)24(20,4)12-11-21(19)23/h18-21H,5-17H2,1-4H3/t18?,19?,20?,21?,23-,24-/m0/s1
InChIKeyYVPQKAQFYLVKRW-DQZREHOBSA-N
MW402.62 g/mol
LogP6.15
Rot. Bonds2

About (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 134938157) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID134938157
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCCC1(CC)COC2(CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)OC1
InChIInChI=1S/C26H42O3/c1-5-25(6-2)16-28-26(29-17-25)14-13-23(3)18(15-26)7-8-19-20-9-10-22(27)24(20,4)12-11-21(19)23/h18-21H,5-17H2,1-4H3/t18?,19?,20?,21?,23-,24-/m0/s1
InChIKeyYVPQKAQFYLVKRW-DQZREHOBSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Related Compounds

(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 118618542
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4'-oxetane]-2',17-dione
CID 11809684
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one
CID 11872974
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893

Frequently Asked Questions

What is the IUPAC name of (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 134938157) is (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CCC1(CC)COC2(CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)OC1.
What is the InChIKey of (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is YVPQKAQFYLVKRW-DQZREHOBSA-N. The full InChI is InChI=1S/C26H42O3/c1-5-25(6-2)16-28-26(29-17-25)14-13-23(3)18(15-26)7-8-19-20-9-10-22(27)24(20,4)12-11-21(19)23/h18-21H,5-17H2,1-4H3/t18?,19?,20?,21?,23-,24-/m0/s1.
What are the key properties of (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 402.62 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 134938157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).