1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol

C25H42O5 — CID 142612906

IUPAC1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol
SMILESCCOC1(OC)CCC2C3CCC4CC5(CCC4(C(C)O)C3CCC21C)OCCO5
InChIInChI=1S/C25H42O5/c1-5-28-25(27-4)11-9-20-19-7-6-18-16-23(29-14-15-30-23)12-13-24(18,17(2)26)21(19)8-10-22(20,25)3/h17-21,26H,5-16H2,1-4H3
InChIKeyZDIIBVUSLOORAJ-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.51
Rot. Bonds4

About 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol

1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol (PubChem CID 142612906) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol.

Molecular Properties

Compound Name1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol
PubChem CID142612906
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol
SMILESCCOC1(OC)CCC2C3CCC4CC5(CCC4(C(C)O)C3CCC21C)OCCO5
InChIInChI=1S/C25H42O5/c1-5-28-25(27-4)11-9-20-19-7-6-18-16-23(29-14-15-30-23)12-13-24(18,17(2)26)21(19)8-10-22(20,25)3/h17-21,26H,5-16H2,1-4H3
InChIKeyZDIIBVUSLOORAJ-UHFFFAOYSA-N
XLogP4.51
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol with MolForge

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Related Compounds

CID 134237730
CID 134237730
(8'R,9'S,10'R,13'S,14'S)-17'-ethoxy-10'-(1-methoxyethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 145142652
CID 144797601
CID 144797601
(5'R,8'R,9'R,10'S,13'S,14'R,17'S)-17'-ethynyl-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'-ol
CID 124916693
CID 138698868
CID 138698868
CID 142612930
CID 142612930
(E,3R,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylhept-4-en-3-ol
CID 10527284
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
CID 88746780
CID 88746780
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal
CID 54375409
methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate
CID 99569670
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634

Frequently Asked Questions

What is the IUPAC name of 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol?
The IUPAC name of 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol (CID 142612906) is 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol.
What is the SMILES notation for 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol?
The canonical SMILES for 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol is CCOC1(OC)CCC2C3CCC4CC5(CCC4(C(C)O)C3CCC21C)OCCO5.
What is the InChIKey of 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol?
The InChIKey is ZDIIBVUSLOORAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-5-28-25(27-4)11-9-20-19-7-6-18-16-23(29-14-15-30-23)12-13-24(18,17(2)26)21(19)8-10-22(20,25)3/h17-21,26H,5-16H2,1-4H3.
What are the key properties of 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol?
1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol has a molecular weight of 422.61 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(17'-ethoxy-17'-methoxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-10'-yl)ethanol is sourced from PubChem (CID 142612906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).