(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

C27H36O5 — CID 144519426

IUPAC(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
SMILESC[C@]12CC(c3ccc(CO)cc3)C3C(CC[C@@]4(O)CC5(CCC34)OCCO5)C1CCC2=O
InChIInChI=1S/C27H36O5/c1-25-14-20(18-4-2-17(15-28)3-5-18)24-19(21(25)6-7-23(25)29)8-10-26(30)16-27(11-9-22(24)26)31-12-13-32-27/h2-5,19-22,24,28,30H,6-16H2,1H3/t19?,20?,21?,22?,24?,25-,26+/m0/s1
InChIKeyRTAYAMPPGATZJX-UPUTXGSQSA-N
MW440.58 g/mol
LogP3.95
Rot. Bonds2

About (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

(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 (PubChem CID 144519426) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144519426
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(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
SMILESC[C@]12CC(c3ccc(CO)cc3)C3C(CC[C@@]4(O)CC5(CCC34)OCCO5)C1CCC2=O
InChIInChI=1S/C27H36O5/c1-25-14-20(18-4-2-17(15-28)3-5-18)24-19(21(25)6-7-23(25)29)8-10-26(30)16-27(11-9-22(24)26)31-12-13-32-27/h2-5,19-22,24,28,30H,6-16H2,1H3/t19?,20?,21?,22?,24?,25-,26+/m0/s1
InChIKeyRTAYAMPPGATZJX-UPUTXGSQSA-N
XLogP3.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-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 134583140
(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
(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
(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,13'S)-11'-(4-heptylphenyl)-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 122577662
(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
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC(c3ccc(CO)cc3)C3C(CC[C@@]4(O)CC5(CCC34)OCCO5)C1CCC2=O.
What is the InChIKey of (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?
The InChIKey is RTAYAMPPGATZJX-UPUTXGSQSA-N. The full InChI is InChI=1S/C27H36O5/c1-25-14-20(18-4-2-17(15-28)3-5-18)24-19(21(25)6-7-23(25)29)8-10-26(30)16-27(11-9-22(24)26)31-12-13-32-27/h2-5,19-22,24,28,30H,6-16H2,1H3/t19?,20?,21?,22?,24?,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.58 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144519426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).