(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]

C30H41FO2 — CID 22842779

IUPAC(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]
SMILESCC1(C)COC2(CC[C@]3(Cc4ccccc4F)C4=CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3C2)OC1
InChIInChI=1S/C30H41FO2/c1-27(2)19-32-30(33-20-27)16-15-29(17-21-7-4-5-9-26(21)31)22(18-30)10-11-23-24-8-6-13-28(24,3)14-12-25(23)29/h4-5,7,9,12,22-24H,6,8,10-11,13-20H2,1-3H3/t22-,23-,24-,28-,29+/m0/s1
InChIKeySHRGLXYHBBRFGU-LWFUOOIRSA-N
MW452.65 g/mol
LogP7.47
Rot. Bonds2

About (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]

(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] (PubChem CID 22842779) has the molecular formula C30H41FO2 and a molecular weight of 452.65 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID22842779
Molecular FormulaC30H41FO2
Molecular Weight452.65 g/mol
Exact Mass452.31
IUPAC Name(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]
SMILESCC1(C)COC2(CC[C@]3(Cc4ccccc4F)C4=CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3C2)OC1
InChIInChI=1S/C30H41FO2/c1-27(2)19-32-30(33-20-27)16-15-29(17-21-7-4-5-9-26(21)31)22(18-30)10-11-23-24-8-6-13-28(24,3)14-12-25(23)29/h4-5,7,9,12,22-24H,6,8,10-11,13-20H2,1-3H3/t22-,23-,24-,28-,29+/m0/s1
InChIKeySHRGLXYHBBRFGU-LWFUOOIRSA-N
XLogP7.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Related Compounds

(8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]
CID 44432813
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6'-[1-(4-methylphenyl)ethenyl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]
CID 44432816
(8R,9S,10S,13R,14S,17R)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]
CID 44432818
8-[(4aS,8aR)-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,4-dioxaspiro[4.5]decane
CID 20808056
(4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
CID 21032828
7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]
CID 21032944
2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
CID 22045557
8-[6-(3,5-Difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,4-dioxaspiro[4.5]decane
CID 22384716
(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
(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene
CID 22853856
(8R,9R,10S,13R,14R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene
CID 57256194
(3S,5R,8R,9S,10S,13R,14R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene
CID 67788679

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is CC1(C)COC2(CC[C@]3(Cc4ccccc4F)C4=CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3C2)OC1.
What is the InChIKey of (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]?
The InChIKey is SHRGLXYHBBRFGU-LWFUOOIRSA-N. The full InChI is InChI=1S/C30H41FO2/c1-27(2)19-32-30(33-20-27)16-15-29(17-21-7-4-5-9-26(21)31)22(18-30)10-11-23-24-8-6-13-28(24,3)14-12-25(23)29/h4-5,7,9,12,22-24H,6,8,10-11,13-20H2,1-3H3/t22-,23-,24-,28-,29+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 452.65 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 22842779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).