(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one

C22H28O4 — CID 91602524

IUPAC(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
SMILESCOc1ccc2c(c1)CC(C)[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C22H28O4/c1-13-10-14-11-15(24-3)4-5-16(14)20-18(23)12-21(2)17(19(13)20)6-7-22(21)25-8-9-26-22/h4-5,11,13,17,19-20H,6-10,12H2,1-3H3/t13?,17-,19-,20-,21-/m0/s1
InChIKeyPBBJAUXYHHAPNP-GAPHHYNESA-N
MW356.46 g/mol
LogP3.72
Rot. Bonds1

About (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one

(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one (PubChem CID 91602524) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one.

Molecular Properties

Compound Name(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
PubChem CID91602524
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
SMILESCOc1ccc2c(c1)CC(C)[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C22H28O4/c1-13-10-14-11-15(24-3)4-5-16(14)20-18(23)12-21(2)17(19(13)20)6-7-22(21)25-8-9-26-22/h4-5,11,13,17,19-20H,6-10,12H2,1-3H3/t13?,17-,19-,20-,21-/m0/s1
InChIKeyPBBJAUXYHHAPNP-GAPHHYNESA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one with MolForge

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Related Compounds

7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol
CID 18756062
(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90702766
13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
CID 145361493
ethane;13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
CID 145361492
(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]
CID 59913824
(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 141064216
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 91023473
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(17R)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 2825545
(17S)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 23766330
3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol
CID 123863844

Frequently Asked Questions

What is the IUPAC name of (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one?
The IUPAC name of (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one (CID 91602524) is (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one.
What is the SMILES notation for (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one?
The canonical SMILES for (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one is COc1ccc2c(c1)CC(C)[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one?
The InChIKey is PBBJAUXYHHAPNP-GAPHHYNESA-N. The full InChI is InChI=1S/C22H28O4/c1-13-10-14-11-15(24-3)4-5-16(14)20-18(23)12-21(2)17(19(13)20)6-7-22(21)25-8-9-26-22/h4-5,11,13,17,19-20H,6-10,12H2,1-3H3/t13?,17-,19-,20-,21-/m0/s1.
What are the key properties of (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one?
(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one has a molecular weight of 356.46 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one is sourced from PubChem (CID 91602524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).