ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate

C24H32O5 — CID 15251284

IUPACethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C24H32O5/c1-3-26-22(25)15-27-17-5-7-18-16(14-17)4-6-20-19(18)8-10-23(2)21(20)9-11-24(23)28-12-13-29-24/h5,7,14,19-21H,3-4,6,8-13,15H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyDCXRBQAWLCWGIG-JFYQVNSESA-N
MW400.52 g/mol
LogP4.23
Rot. Bonds4

About ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate

ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate (PubChem CID 15251284) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
PubChem CID15251284
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nameethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C24H32O5/c1-3-26-22(25)15-27-17-5-7-18-16(14-17)4-6-20-19(18)8-10-23(2)21(20)9-11-24(23)28-12-13-29-24/h5,7,14,19-21H,3-4,6,8-13,15H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyDCXRBQAWLCWGIG-JFYQVNSESA-N
XLogP4.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate with MolForge

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Related Compounds

[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 88991294
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
CID 58791086
(8'R,9'S,13'S,14'S)-13'-methyl-3'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 90085953
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 123378745
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(1,1,2,2,2-pentadeuterioethyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 163281876
(8S,9R,13R,14R,17R)-13,17-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 92965418
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-[[(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101117998
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate?
The IUPAC name of ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate (CID 15251284) is ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate is CCOC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate?
The InChIKey is DCXRBQAWLCWGIG-JFYQVNSESA-N. The full InChI is InChI=1S/C24H32O5/c1-3-26-22(25)15-27-17-5-7-18-16(14-17)4-6-20-19(18)8-10-23(2)21(20)9-11-24(23)28-12-13-29-24/h5,7,14,19-21H,3-4,6,8-13,15H2,1-2H3/t19-,20-,21+,23+/m1/s1.
What are the key properties of ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate?
ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate has a molecular weight of 400.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate is sourced from PubChem (CID 15251284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).