(8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C29H41NOS — CID 145342893

IUPAC(8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCCSC1(C)C=C2CC[C@@H]3[C@H]([C@@H](c4ccc(N(C)C)cc4)C[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C29H41NOS/c1-6-32-28(2)16-15-22-20(17-28)9-12-23-25-13-14-26(31)29(25,3)18-24(27(22)23)19-7-10-21(11-8-19)30(4)5/h7-8,10-11,17,22-25,27H,6,9,12-16,18H2,1-5H3/t22-,23-,24+,25-,27+,28?,29-/m0/s1
InChIKeyMCLLXFIYPBHSGA-FSHWIEFQSA-N
MW451.72 g/mol
LogP7.10
Rot. Bonds4

About (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 145342893) has the molecular formula C29H41NOS and a molecular weight of 451.72 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID145342893
Molecular FormulaC29H41NOS
Molecular Weight451.72 g/mol
Exact Mass451.29
IUPAC Name(8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCCSC1(C)C=C2CC[C@@H]3[C@H]([C@@H](c4ccc(N(C)C)cc4)C[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C29H41NOS/c1-6-32-28(2)16-15-22-20(17-28)9-12-23-25-13-14-26(31)29(25,3)18-24(27(22)23)19-7-10-21(11-8-19)30(4)5/h7-8,10-11,17,22-25,27H,6,9,12-16,18H2,1-5H3/t22-,23-,24+,25-,27+,28?,29-/m0/s1
InChIKeyMCLLXFIYPBHSGA-FSHWIEFQSA-N
XLogP7.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.72
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 22105371
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(8R,11S,13S,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 176554210
N,N-diethyl-4-[(8'R,9'S,10'R,11'S,13'S,14'S)-13'-methylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline
CID 156688554
(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione
CID 67788008
(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
(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57304274
(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
1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143816385
(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'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-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 131698774
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 145342893) is (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CCSC1(C)C=C2CC[C@@H]3[C@H]([C@@H](c4ccc(N(C)C)cc4)C[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1.
What is the InChIKey of (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is MCLLXFIYPBHSGA-FSHWIEFQSA-N. The full InChI is InChI=1S/C29H41NOS/c1-6-32-28(2)16-15-22-20(17-28)9-12-23-25-13-14-26(31)29(25,3)18-24(27(22)23)19-7-10-21(11-8-19)30(4)5/h7-8,10-11,17,22-25,27H,6,9,12-16,18H2,1-5H3/t22-,23-,24+,25-,27+,28?,29-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 451.72 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-3,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 145342893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).