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

C27H40O4 — CID 145361492

IUPACethane;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
SMILESCC.CCC12CC(=O)C3c4ccc(OC)cc4CCC3C1CCC21OCC(C)(C)CO1
InChIInChI=1S/C25H34O4.C2H6/c1-5-24-13-21(26)22-18-9-7-17(27-4)12-16(18)6-8-19(22)20(24)10-11-25(24)28-14-23(2,3)15-29-25;1-2/h7,9,12,19-20,22H,5-6,8,10-11,13-15H2,1-4H3;1-2H3
InChIKeyPNVBVBDGRXXNAJ-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.92
Rot. Bonds2

About 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

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 (PubChem CID 145361492) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145361492
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Nameethane;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
SMILESCC.CCC12CC(=O)C3c4ccc(OC)cc4CCC3C1CCC21OCC(C)(C)CO1
InChIInChI=1S/C25H34O4.C2H6/c1-5-24-13-21(26)22-18-9-7-17(27-4)12-16(18)6-8-19(22)20(24)10-11-25(24)28-14-23(2,3)15-29-25;1-2/h7,9,12,19-20,22H,5-6,8,10-11,13-15H2,1-4H3;1-2H3
InChIKeyPNVBVBDGRXXNAJ-UHFFFAOYSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 145361466
(8R,9R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 124638614
(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
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(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
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
(8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]
CID 125270837
(4bS,6aS,10aR,11aS,11bS)-2-methoxy-6a-methyl-5,6,9,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-8-one
CID 139067294
[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate
CID 3036213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC12CC(=O)C3c4ccc(OC)cc4CCC3C1CCC21OCC(C)(C)CO1.
What is the InChIKey of 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?
The InChIKey is PNVBVBDGRXXNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4.C2H6/c1-5-24-13-21(26)22-18-9-7-17(27-4)12-16(18)6-8-19(22)20(24)10-11-25(24)28-14-23(2,3)15-29-25;1-2/h7,9,12,19-20,22H,5-6,8,10-11,13-15H2,1-4H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 428.61 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145361492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).