10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol

C25H40O3 — CID 91154147

IUPAC10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
SMILESCCC12CCC3(CC1(O)CCC1C2=CCC2(C)C(C)CCC12)OCC(C)CO3
InChIInChI=1S/C25H40O3/c1-5-23-12-13-25(27-14-17(2)15-28-25)16-24(23,26)11-8-19-20-7-6-18(3)22(20,4)10-9-21(19)23/h9,17-20,26H,5-8,10-16H2,1-4H3
InChIKeyJJNCXPMFVQUWNX-UHFFFAOYSA-N
MW388.59 g/mol
LogP5.47
Rot. Bonds1

About 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol

10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol (PubChem CID 91154147) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol.

Molecular Properties

Compound Name10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
PubChem CID91154147
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
SMILESCCC12CCC3(CC1(O)CCC1C2=CCC2(C)C(C)CCC12)OCC(C)CO3
InChIInChI=1S/C25H40O3/c1-5-23-12-13-25(27-14-17(2)15-28-25)16-24(23,26)11-8-19-20-7-6-18(3)22(20,4)10-9-21(19)23/h9,17-20,26H,5-8,10-16H2,1-4H3
InChIKeyJJNCXPMFVQUWNX-UHFFFAOYSA-N
XLogP5.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The IUPAC name of 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol (CID 91154147) is 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol.
What is the SMILES notation for 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The canonical SMILES for 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol is CCC12CCC3(CC1(O)CCC1C2=CCC2(C)C(C)CCC12)OCC(C)CO3.
What is the InChIKey of 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The InChIKey is JJNCXPMFVQUWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-5-23-12-13-25(27-14-17(2)15-28-25)16-24(23,26)11-8-19-20-7-6-18(3)22(20,4)10-9-21(19)23/h9,17-20,26H,5-8,10-16H2,1-4H3.
What are the key properties of 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol has a molecular weight of 388.59 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol is sourced from PubChem (CID 91154147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).