4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline

C33H49N — CID 165403541

IUPAC4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline
SMILESCCC[C@H]1CC[C@H]2[C@H]3CCCC4CC(C5CC5)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]12C
InChIInChI=1S/C33H49N/c1-5-7-26-15-19-31-29-9-6-8-25-20-24(22-10-11-22)14-18-28(25)32(29)30(21-33(26,31)2)23-12-16-27(17-13-23)34(3)4/h12-13,16-17,22,24-26,29-31H,5-11,14-15,18-21H2,1-4H3/t24?,25?,26-,29+,30+,31-,33+/m0/s1
InChIKeyRALOLVDQKANZRZ-GPXBRZOJSA-N
MW459.76 g/mol
LogP9.00
Rot. Bonds5

About 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline

4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline (PubChem CID 165403541) has the molecular formula C33H49N and a molecular weight of 459.76 g/mol. Its IUPAC name is 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline
PubChem CID165403541
Molecular FormulaC33H49N
Molecular Weight459.76 g/mol
Exact Mass459.39
IUPAC Name4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline
SMILESCCC[C@H]1CC[C@H]2[C@H]3CCCC4CC(C5CC5)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]12C
InChIInChI=1S/C33H49N/c1-5-7-26-15-19-31-29-9-6-8-25-20-24(22-10-11-22)14-18-28(25)32(29)30(21-33(26,31)2)23-12-16-27(17-13-23)34(3)4/h12-13,16-17,22,24-26,29-31H,5-11,14-15,18-21H2,1-4H3/t24?,25?,26-,29+,30+,31-,33+/m0/s1
InChIKeyRALOLVDQKANZRZ-GPXBRZOJSA-N
XLogP9.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline
CID 166488285
(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne
CID 166488298
4-cyclobutyl-N,N-dimethylaniline
CID 170179749
(5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 67790890
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea
CID 130435591
4-cyclopentyl-N,N-dimethylaniline
CID 54506338
17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143887786
1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 145095719
(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
CID 67832474

Frequently Asked Questions

What is the IUPAC name of 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline (CID 165403541) is 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline is CCC[C@H]1CC[C@H]2[C@H]3CCCC4CC(C5CC5)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]12C.
What is the InChIKey of 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline?
The InChIKey is RALOLVDQKANZRZ-GPXBRZOJSA-N. The full InChI is InChI=1S/C33H49N/c1-5-7-26-15-19-31-29-9-6-8-25-20-24(22-10-11-22)14-18-28(25)32(29)30(21-33(26,31)2)23-12-16-27(17-13-23)34(3)4/h12-13,16-17,22,24-26,29-31H,5-11,14-15,18-21H2,1-4H3/t24?,25?,26-,29+,30+,31-,33+/m0/s1.
What are the key properties of 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline?
4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline has a molecular weight of 459.76 g/mol, XLogP of 9.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11R,12S,15S,16R,18R)-5-cyclopropyl-16-methyl-15-propyl-18-tetracyclo[9.7.0.02,7.012,16]octadec-1-enyl]-N,N-dimethylaniline is sourced from PubChem (CID 165403541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).