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

C30H43NS2 — CID 156688554

IUPACN,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
SMILESCCN(CC)c1ccc([C@H]2C[C@]3(C)CCC[C@H]3[C@@H]3CCC4=CC5(CC[C@@H]4[C@H]32)SCCS5)cc1
InChIInChI=1S/C30H43NS2/c1-4-31(5-2)23-11-8-21(9-12-23)26-20-29(3)15-6-7-27(29)25-13-10-22-19-30(32-17-18-33-30)16-14-24(22)28(25)26/h8-9,11-12,19,24-28H,4-7,10,13-18,20H2,1-3H3/t24-,25-,26+,27-,28+,29-/m0/s1
InChIKeyRYPDIWMJBSUBIM-RWPQLKTESA-N
MW481.82 g/mol
LogP8.37
Rot. Bonds4

About 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

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 (PubChem CID 156688554) has the molecular formula C30H43NS2 and a molecular weight of 481.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID156688554
Molecular FormulaC30H43NS2
Molecular Weight481.82 g/mol
Exact Mass481.28
IUPAC NameN,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
SMILESCCN(CC)c1ccc([C@H]2C[C@]3(C)CCC[C@H]3[C@@H]3CCC4=CC5(CC[C@@H]4[C@H]32)SCCS5)cc1
InChIInChI=1S/C30H43NS2/c1-4-31(5-2)23-11-8-21(9-12-23)26-20-29(3)15-6-7-27(29)25-13-10-22-19-30(32-17-18-33-30)16-14-24(22)28(25)26/h8-9,11-12,19,24-28H,4-7,10,13-18,20H2,1-3H3/t24-,25-,26+,27-,28+,29-/m0/s1
InChIKeyRYPDIWMJBSUBIM-RWPQLKTESA-N
XLogP8.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 58.37
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc([C@H]2C[C@]3(C)CCC[C@H]3[C@@H]3CCC4=CC5(CC[C@@H]4[C@H]32)SCCS5)cc1.
What is the InChIKey of 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?
The InChIKey is RYPDIWMJBSUBIM-RWPQLKTESA-N. The full InChI is InChI=1S/C30H43NS2/c1-4-31(5-2)23-11-8-21(9-12-23)26-20-29(3)15-6-7-27(29)25-13-10-22-19-30(32-17-18-33-30)16-14-24(22)28(25)26/h8-9,11-12,19,24-28H,4-7,10,13-18,20H2,1-3H3/t24-,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 481.82 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156688554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).