(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

C25H42O5 — CID 145142652

IUPAC(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
SMILESCCOC1(O)CC[C@H]2[C@@H]3CCC4CC5(CC[C@]4(C(C)OC)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C25H42O5/c1-5-28-25(26)11-9-20-19-7-6-18-16-23(29-14-15-30-23)12-13-24(18,17(2)27-4)21(19)8-10-22(20,25)3/h17-21,26H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,24+,25?/m0/s1
InChIKeyIVTWBDDVLFMPIZ-GUJZYQEYSA-N
MW422.61 g/mol
LogP4.51
Rot. Bonds4

About (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

(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 (PubChem CID 145142652) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145142652
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(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
SMILESCCOC1(O)CC[C@H]2[C@@H]3CCC4CC5(CC[C@]4(C(C)OC)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C25H42O5/c1-5-28-25(26)11-9-20-19-7-6-18-16-23(29-14-15-30-23)12-13-24(18,17(2)27-4)21(19)8-10-22(20,25)3/h17-21,26H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,24+,25?/m0/s1
InChIKeyIVTWBDDVLFMPIZ-GUJZYQEYSA-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 (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 with MolForge

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Related Compounds

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
CID 134237730
CID 134237730
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 118618481
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
(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
(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 70070599
(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
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 134934918

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1(O)CC[C@H]2[C@@H]3CCC4CC5(CC[C@]4(C(C)OC)[C@H]3CC[C@@]21C)OCCO5.
What is the InChIKey of (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?
The InChIKey is IVTWBDDVLFMPIZ-GUJZYQEYSA-N. The full InChI is InChI=1S/C25H42O5/c1-5-28-25(26)11-9-20-19-7-6-18-16-23(29-14-15-30-23)12-13-24(18,17(2)27-4)21(19)8-10-22(20,25)3/h17-21,26H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,24+,25?/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 145142652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).