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]

C25H36O3 — CID 145361466

IUPAC13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
SMILESCCC12CCC3c4ccc(OC)cc4CCC3C1CCC21OCC(C)(C)CO1
InChIInChI=1S/C25H36O3/c1-5-24-12-10-20-19-9-7-18(26-4)14-17(19)6-8-21(20)22(24)11-13-25(24)27-15-23(2,3)16-28-25/h7,9,14,20-22H,5-6,8,10-13,15-16H2,1-4H3
InChIKeyAPIVJOUNPVBNDQ-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.71
Rot. Bonds2

About 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]

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] (PubChem CID 145361466) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
PubChem CID145361466
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
SMILESCCC12CCC3c4ccc(OC)cc4CCC3C1CCC21OCC(C)(C)CO1
InChIInChI=1S/C25H36O3/c1-5-24-12-10-20-19-9-7-18(26-4)14-17(19)6-8-21(20)22(24)11-13-25(24)27-15-23(2,3)16-28-25/h7,9,14,20-22H,5-6,8,10-13,15-16H2,1-4H3
InChIKeyAPIVJOUNPVBNDQ-UHFFFAOYSA-N
XLogP5.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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] 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
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
(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
(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
(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
(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
[(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
(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
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCC12CCC3c4ccc(OC)cc4CCC3C1CCC21OCC(C)(C)CO1.
What is the InChIKey of 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]?
The InChIKey is APIVJOUNPVBNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-5-24-12-10-20-19-9-7-18(26-4)14-17(19)6-8-21(20)22(24)11-13-25(24)27-15-23(2,3)16-28-25/h7,9,14,20-22H,5-6,8,10-13,15-16H2,1-4H3.
What are the key properties of 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]?
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] has a molecular weight of 384.56 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 145361466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).