(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C27H36O5 — CID 22853987

IUPAC(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCOc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@@H]3[C@@H]3CC[C@@]4(O)CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C27H36O5/c1-25-15-20(17-3-5-18(30-2)6-4-17)24-19(21(25)7-8-23(25)28)9-11-26(29)16-27(12-10-22(24)26)31-13-14-32-27/h3-6,19-22,24,29H,7-16H2,1-2H3/t19-,20+,21+,22+,24+,25-,26+/m0/s1
InChIKeyDELHIYMKVRYAIL-YJOMUXNMSA-N
MW440.58 g/mol
LogP4.47
Rot. Bonds2

About (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 22853987) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID22853987
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCOc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@@H]3[C@@H]3CC[C@@]4(O)CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C27H36O5/c1-25-15-20(17-3-5-18(30-2)6-4-17)24-19(21(25)7-8-23(25)28)9-11-26(29)16-27(12-10-22(24)26)31-13-14-32-27/h3-6,19-22,24,29H,7-16H2,1-2H3/t19-,20+,21+,22+,24+,25-,26+/m0/s1
InChIKeyDELHIYMKVRYAIL-YJOMUXNMSA-N
XLogP4.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Related Compounds

(5'R,8'R,9'R,10'R,11'S,13'S,14'S)-11'-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11016999
(5'R,11'S,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 144519426
(5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 22853981
(8S,10R,13S)-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145342869
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8S,9R,10R,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 124911023
[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90884870
[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane
CID 22853983
(8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one
CID 54332727
(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67788322
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122554735

Frequently Asked Questions

What is the IUPAC name of (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 22853987) is (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one is COc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@@H]3[C@@H]3CC[C@@]4(O)CC5(CC[C@@H]4[C@H]32)OCCO5)cc1.
What is the InChIKey of (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is DELHIYMKVRYAIL-YJOMUXNMSA-N. The full InChI is InChI=1S/C27H36O5/c1-25-15-20(17-3-5-18(30-2)6-4-17)24-19(21(25)7-8-23(25)28)9-11-26(29)16-27(12-10-22(24)26)31-13-14-32-27/h3-6,19-22,24,29H,7-16H2,1-2H3/t19-,20+,21+,22+,24+,25-,26+/m0/s1.
What are the key properties of (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 440.58 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 22853987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).