N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline

C36H53NO4 — CID 134577596

IUPACN,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline
SMILESCN(C)c1ccc(C2C[C@@]3(C)C(CCCOC4CCCCO4)CC[C@H]3C3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C36H53NO4/c1-35-24-31(25-9-13-28(14-10-25)37(2)3)34-29-17-18-36(40-21-22-41-36)23-26(29)11-15-30(34)32(35)16-12-27(35)7-6-20-39-33-8-4-5-19-38-33/h9-10,13-14,26-27,30-33H,4-8,11-12,15-24H2,1-3H3/t26?,27?,30?,31?,32-,33?,35-/m0/s1
InChIKeyXESZIBSASXYMBK-CWQMBIQKSA-N
MW563.82 g/mol
LogP7.85
Rot. Bonds7

About N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline

N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline (PubChem CID 134577596) has the molecular formula C36H53NO4 and a molecular weight of 563.82 g/mol. Its IUPAC name is N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline
PubChem CID134577596
Molecular FormulaC36H53NO4
Molecular Weight563.82 g/mol
Exact Mass563.40
IUPAC NameN,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline
SMILESCN(C)c1ccc(C2C[C@@]3(C)C(CCCOC4CCCCO4)CC[C@H]3C3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C36H53NO4/c1-35-24-31(25-9-13-28(14-10-25)37(2)3)34-29-17-18-36(40-21-22-41-36)23-26(29)11-15-30(34)32(35)16-12-27(35)7-6-20-39-33-8-4-5-19-38-33/h9-10,13-14,26-27,30-33H,4-8,11-12,15-24H2,1-3H3/t26?,27?,30?,31?,32-,33?,35-/m0/s1
InChIKeyXESZIBSASXYMBK-CWQMBIQKSA-N
XLogP7.85
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.82
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-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-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline (CID 134577596) is N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline is CN(C)c1ccc(C2C[C@@]3(C)C(CCCOC4CCCCO4)CC[C@H]3C3CCC4CC5(CCC4=C23)OCCO5)cc1.
What is the InChIKey of N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline?
The InChIKey is XESZIBSASXYMBK-CWQMBIQKSA-N. The full InChI is InChI=1S/C36H53NO4/c1-35-24-31(25-9-13-28(14-10-25)37(2)3)34-29-17-18-36(40-21-22-41-36)23-26(29)11-15-30(34)32(35)16-12-27(35)7-6-20-39-33-8-4-5-19-38-33/h9-10,13-14,26-27,30-33H,4-8,11-12,15-24H2,1-3H3/t26?,27?,30?,31?,32-,33?,35-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline?
N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline has a molecular weight of 563.82 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline is sourced from PubChem (CID 134577596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).