(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C30H41FO4 — CID 22842778

IUPAC(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(C)COC2(CC[C@]3(Cc4ccccc4F)C4=CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4CC[C@@]3(O)C2)OC1
InChIInChI=1S/C30H41FO4/c1-26(2)18-34-30(35-19-26)15-14-28(16-20-6-4-5-7-24(20)31)23-11-12-27(3)22(8-9-25(27)32)21(23)10-13-29(28,33)17-30/h4-7,11,21-22,25,32-33H,8-10,12-19H2,1-3H3/t21-,22-,25-,27-,28-,29+/m0/s1
InChIKeyVOAMTGMZZRQAOH-WCEMMTTKSA-N
MW484.65 g/mol
LogP5.56
Rot. Bonds2

About (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 22842778) has the molecular formula C30H41FO4 and a molecular weight of 484.65 g/mol. Its IUPAC name is (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID22842778
Molecular FormulaC30H41FO4
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(C)COC2(CC[C@]3(Cc4ccccc4F)C4=CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4CC[C@@]3(O)C2)OC1
InChIInChI=1S/C30H41FO4/c1-26(2)18-34-30(35-19-26)15-14-28(16-20-6-4-5-7-24(20)31)23-11-12-27(3)22(8-9-25(27)32)21(23)10-13-29(28,33)17-30/h4-7,11,21-22,25,32-33H,8-10,12-19H2,1-3H3/t21-,22-,25-,27-,28-,29+/m0/s1
InChIKeyVOAMTGMZZRQAOH-WCEMMTTKSA-N
XLogP5.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Related Compounds

(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
CID 71453768
(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
CID 71455498
(2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol
CID 162658264
(5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)vinyl]-10,13-dimethyl-spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
CID 71519594
(5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylvinyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
CID 71519593
(5S,8S,10R,13S,14S)-10-[(2-fluorophenyl)methyl]-5',5',13-trimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]
CID 22842779
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(3,4-difluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
CID 22853852
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
CID 22853863
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
CID 22853864
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
CID 22853865
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
CID 22853867
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(5-fluoro-2-methylphenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
CID 22853868

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 22842778) is (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CC1(C)COC2(CC[C@]3(Cc4ccccc4F)C4=CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4CC[C@@]3(O)C2)OC1.
What is the InChIKey of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is VOAMTGMZZRQAOH-WCEMMTTKSA-N. The full InChI is InChI=1S/C30H41FO4/c1-26(2)18-34-30(35-19-26)15-14-28(16-20-6-4-5-7-24(20)31)23-11-12-27(3)22(8-9-25(27)32)21(23)10-13-29(28,33)17-30/h4-7,11,21-22,25,32-33H,8-10,12-19H2,1-3H3/t21-,22-,25-,27-,28-,29+/m0/s1.
What are the key properties of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 484.65 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 22842778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).